diff --git a/HiPRGen/gen_euvl_testset.py b/HiPRGen/gen_euvl_testset.py new file mode 100644 index 0000000..39542de --- /dev/null +++ b/HiPRGen/gen_euvl_testset.py @@ -0,0 +1,72 @@ +print("Importing required files...") +from pymatgen.core.structure import Molecule +from pymatgen.analysis.graphs import MoleculeGraph +from pymatgen.analysis.local_env import OpenBabelNN +from monty.serialization import loadfn, dumpfn +from mol_entry import MoleculeEntry +from initial_state import find_mol_entry_by_entry_id +import copy +print("Done!") + +#list of mol_ids for species you want to find with each mol_id occupying its own line. Must have an empty line +#at the end of the file, but empty lines will not be copied. +print("Opening and reading species id file...") +with open('atom_mapping_set.txt') as mol_id_doc: #open the text file and copy each line as the element of a list, removing '\n' + mol_id_list = [] + for line in mol_id_doc: + if line.strip(): #excludes empty lines + mol_id_list.append(line[0:len(line)-1]) +print("Done!") + +print("Opening json file...") +mol_json = "032923.json" +database_entries = loadfn(mol_json) #loads the json file to a list of dictionaries +print("Done!") + +print("Reading molecule entries from json file...") #converts dictionary from loaded json file to a list +mol_entries= [MoleculeEntry.from_mp_doc(e) for e in database_entries] +print("Done!") + +final_mol_ids = [] + +print('Copying desired molecules to a new list...') +for mol_id in mol_id_list: #takes the list of ids, finds their corresponding molecules in the json file + for mol_entry in mol_entries: + m_id = mol_entry.entry_id + if m_id == mol_id: + graph = mol_entry.mol_graph + for entry in mol_entries: #(as well as differently charged variants) and adds them to the list + molecule_graph = entry.mol_graph #tests if other charges found + if molecule_graph.isomorphic_to(graph): + final_mol_ids.append(entry.entry_id) + +to_remove = ['nbo', 'alpha', 'beta'] + +test_set = [] +for entry in database_entries: + if entry['molecule_id'] in final_mol_ids: + new_entry = copy.deepcopy(entry) + for name in entry.keys(): + for remove in to_remove: + if remove in name: + val = new_entry.pop(name) + test_set.append(new_entry) + +dumpfn(test_set, 'atom_mapping_set.json') + +new_mol_json = loadfn('atom_mapping_set.json') +new_mol_entries= [MoleculeEntry.from_mp_doc(e) for e in new_mol_json] + +new_id_list = [] + +for molecule in new_mol_entries: + new_id_list.append(molecule.entry_id) + +new_id_set = set(new_id_list) +mol_id_set = set(mol_id_list) +differences = mol_id_set - new_id_set +if differences == set(): + print('All desired entries successfully copied') +else: + for elem in differences: + print('entry ', elem, ' not copied successfully') \ No newline at end of file diff --git a/HiPRGen/mc_analysis.py b/HiPRGen/mc_analysis.py index 9b156a9..3342e0e 100644 --- a/HiPRGen/mc_analysis.py +++ b/HiPRGen/mc_analysis.py @@ -1115,8 +1115,8 @@ def sink_filter(self, species_index): mol = self.network_loader.mol_entries[species_index] if (number_of_consuming_reactions + number_of_producing_reactions > 0 and ratio > 1.5 and - expected_value > 0.1 and - mol.spin_multiplicity == 1): + expected_value > 0.1):# and + #mol.spin_multiplicity == 1): return True else: return False diff --git a/HiPRGen/reaction_filter.py b/HiPRGen/reaction_filter.py index fcc4888..8dae7ed 100644 --- a/HiPRGen/reaction_filter.py +++ b/HiPRGen/reaction_filter.py @@ -15,7 +15,7 @@ ) """ -Phases 3 & 4 run in paralell using MPI +Phases 3 & 4 run in parallel using MPI Phase 3: reaction gen and filtering input: a bucket labeled by atom count diff --git a/HiPRGen/reaction_questions.py b/HiPRGen/reaction_questions.py index ad43647..ca12510 100644 --- a/HiPRGen/reaction_questions.py +++ b/HiPRGen/reaction_questions.py @@ -2,6 +2,7 @@ from HiPRGen.mol_entry import MoleculeEntry from functools import partial import itertools +import copy import networkx as nx from networkx.algorithms.graph_hashing import weisfeiler_lehman_graph_hash from HiPRGen.constants import Terminal, ROOM_TEMP, KB, PLANCK, m_formulas @@ -61,6 +62,10 @@ class Terminal(Enum): KEEP = 1 DISCARD = -1 fluorine_graph.add_node(0, specie="F") fluorine_hash = weisfeiler_lehman_graph_hash(fluorine_graph, node_attr="specie") +carbon_graph = nx.MultiGraph() +carbon_graph.add_node(0, specie="C") +carbon_hash = weisfeiler_lehman_graph_hash(carbon_graph, node_attr="specie") + def run_decision_tree( reaction, mol_entries, params, decision_tree, decision_pathway=None @@ -97,8 +102,7 @@ def run_decision_tree( """ unexpected node type reached. this is usually caused because none of the questions in some node returned True. - """ - ) + """) def default_rate(dG_barrier, params): @@ -515,45 +519,142 @@ def __call__(self, reaction, mol_entries, params): if reaction["number_of_reactants"] == 2 and reaction["number_of_products"] == 2: reactant_total_hashes = set() + reactant_hash_list = [] for i in range(reaction["number_of_reactants"]): reactant_id = reaction["reactants"][i] reactant = mol_entries[reactant_id] reactant_total_hashes.add(reactant.covalent_hash) + reactant_hash_list.append(reactant.covalent_hash) product_total_hashes = set() + product_hash_list = [] for i in range(reaction["number_of_products"]): product_id = reaction["products"][i] product = mol_entries[product_id] product_total_hashes.add(product.covalent_hash) + product_hash_list.append(product.covalent_hash) if len(reactant_total_hashes.intersection(product_total_hashes)) == 2: return True + elif len(reactant_total_hashes.intersection(product_total_hashes)) == 1 and reactant_hash_list[0] == reactant_hash_list[1] and product_hash_list[0] == product_hash_list[1]: + return True else: return False return False -class reaction_is_covalent_decomposable(MSONable): +class reaction_is_covalent_charge_decomposable(MSONable): # Remove A + B -> A + C, where A on both + # sides has the same charge def __init__(self): pass def __str__(self): - return "reaction is covalent decomposable" + return "reaction is covalent charge decomposable" def __call__(self, reaction, mol_entries, params): if reaction["number_of_reactants"] == 2 and reaction["number_of_products"] == 2: - reactant_total_hashes = set() + reactant_charge_hashes = set() for i in range(reaction["number_of_reactants"]): reactant_id = reaction["reactants"][i] reactant = mol_entries[reactant_id] - reactant_total_hashes.add(reactant.covalent_hash) + reactant_charge_hashes.add(reactant.covalent_hash + "_"+ str(reactant.charge)) - product_total_hashes = set() + product_charge_hashes = set() for i in range(reaction["number_of_products"]): product_id = reaction["products"][i] product = mol_entries[product_id] + product_charge_hashes.add(product.covalent_hash + "_" + str(product.charge)) + + if len(reactant_charge_hashes.intersection(product_charge_hashes)) == 1: + return True + + return False + + +class reaction_is_coupled_electron_fragment_transfer(MSONable): # Remove A + B+ -> C+ + B + + def __init__(self): + pass + + def __str__(self): + return "reaction is coupled electron fragment transfer" + + def __call__(self, reaction, mol_entries, params): + if (reaction['number_of_reactants'] == 2 and + reaction['number_of_products'] == 2): + + reactants = [] + reactant_charge_hashes = set() + reactant_hashes = set() + for i in range(reaction["number_of_reactants"]): + reactant_id = reaction["reactants"][i] + # print("reactant_id", reactant_id) + reactant = mol_entries[reactant_id] + reactants.append(reactant) + reactant_hashes.add(reactant.covalent_hash) + reactant_charge_hashes.add(reactant.covalent_hash + "_"+ str(reactant.charge)) + + product_charge_hashes = set() + product_hashes = set() + for i in range(reaction["number_of_products"]): + product_id = reaction["products"][i] + # print("product_id", product_id) + product = mol_entries[product_id] + product_hashes.add(product.covalent_hash) + product_charge_hashes.add(product.covalent_hash + "_" + str(product.charge)) + + if len(reactant_charge_hashes.intersection(product_charge_hashes)) == 0 and len(reactant_hashes.intersection(product_hashes)) > 0: + bigger_reactant = None + smaller_hash = None + try: + comp_diff = reactants[0].molecule.composition - reactants[1].molecule.composition + bigger_reactant = 0 + smaller_hash = reactants[1].covalent_hash + except ValueError: + try: + comp_diff = reactants[1].molecule.composition - reactants[0].molecule.composition + bigger_reactant = 1 + smaller_hash = reactants[0].covalent_hash + except ValueError: + return True + # print("bigger_reactant", bigger_reactant) + for frag_complex in reactants[bigger_reactant].fragment_data: + if smaller_hash in frag_complex.fragment_hashes: + # print("hash found!") + # print(huh) + return False + return True + + + return False + + +class reaction_is_covalent_decomposable(MSONable): # Remove A + B -> A + C, even if A has different + # charges on each side AND removes charge tranfer + # e.g. A+ + B -> A + B+ + def __init__(self): + pass + + def __str__(self): + return "reaction is covalent decomposable" + + def __call__(self, reaction, mol_entries, params): + if (reaction['number_of_reactants'] == 2 and + reaction['number_of_products'] == 2): + + + reactant_total_hashes = set() + for i in range(reaction['number_of_reactants']): + reactant_id = reaction['reactants'][i] + reactant = mol_entries[reactant_id] + reactant_total_hashes.add(reactant.covalent_hash) + + product_total_hashes = set() + for i in range(reaction['number_of_products']): + product_id = reaction['products'][i] + product = mol_entries[product_id] product_total_hashes.add(product.covalent_hash) if len(reactant_total_hashes.intersection(product_total_hashes)) > 0: @@ -673,62 +774,30 @@ def __str__(self): return "compositions preclude h transfer" def __call__(self, reaction, mol_entries, params): - reactant_compositions = [] - reactant_charges = [] - for i in range(reaction["number_of_reactants"]): - reactant_id = reaction["reactants"][i] - reactant = mol_entries[reactant_id] - reactant_compositions.append(reactant.molecule.composition) - reactant_charges.append(reactant.molecule.charge) + if reaction["number_of_reactants"] != 2 or reaction["number_of_products"] != 2: + return True + + reactant_0 = mol_entries[reaction["reactants"][0]] + reactant_dictionary = reactant_0.molecule.composition.as_dict() product_compositions = [] - product_charges = [] for i in range(reaction["number_of_products"]): - product_id = reaction["products"][i] - product = mol_entries[product_id] - product_compositions.append(product.molecule.composition) - product_charges.append(product.molecule.charge) - - if len(reactant_compositions) != 2 or len(product_compositions) != 2: - return True + product = mol_entries[reaction["products"][i]] + product_compositions.append(product.molecule.composition.as_dict()) + + for product_dictionary in product_compositions: + new_dict = {} + all_elements = set(reactant_dictionary.keys()).union(set(product_dictionary.keys())) + for elem in all_elements: + diff = abs(reactant_dictionary.get(elem, 0.0) - product_dictionary.get(elem, 0.0)) + if diff != 0.0: + new_dict[elem] = diff + if "H" in new_dict: + if len(new_dict.keys()) == 1: + if new_dict["H"] == 1.0: + return False - h_transfer_possible = None - - try: - comp_diff = reactant_compositions[0] - product_compositions[0] - if comp_diff.alphabetical_formula == "H1": - if abs(reactant_charges[0] - product_charges[0]) > 1: - h_transfer_possible = False - else: - h_transfer_possible = True - except ValueError: - try: - comp_diff = reactant_compositions[1] - product_compositions[0] - if comp_diff.alphabetical_formula == "H1": - if abs(reactant_charges[1] - product_charges[0]) > 1: - h_transfer_possible = False - else: - h_transfer_possible = True - except ValueError: - try: - comp_diff = reactant_compositions[1] - product_compositions[1] - if comp_diff.alphabetical_formula == "H1": - if abs(reactant_charges[1] - product_charges[1]) > 1: - h_transfer_possible = False - else: - h_transfer_possible = True - except ValueError: - try: - comp_diff = reactant_compositions[0] - product_compositions[1] - if comp_diff.alphabetical_formula == "H1": - if abs(reactant_charges[0] - product_charges[1]) > 1: - h_transfer_possible = False - else: - h_transfer_possible = True - except ValueError: - h_transfer_possible = False - - return not h_transfer_possible + return True class fragment_matching_found(MSONable): @@ -743,25 +812,25 @@ def __call__(self, reaction, mol_entries, params): reactant_fragment_indices_list = [] product_fragment_indices_list = [] - if reaction["number_of_reactants"] == 1: - reactant = mol_entries[reaction["reactants"][0]] - for i in range(len(reactant.fragment_data)): - reactant_fragment_indices_list.append([i]) + if reaction["number_of_reactants"] == 1: #creates a list of the indicies pointing to FragmentComplex objects + reactant = mol_entries[reaction["reactants"][0]] #reactant is a mol_entry + for i in range(len(reactant.fragment_data)): #fragment_data is a list of FragmentComplex objects, where each + reactant_fragment_indices_list.append([i]) #FragmentComplex object is basically a dictionary with four keys - if reaction["number_of_reactants"] == 2: + if reaction["number_of_reactants"] == 2: reactant_0 = mol_entries[reaction["reactants"][0]] reactant_1 = mol_entries[reaction["reactants"][1]] - for i in range(len(reactant_0.fragment_data)): - for j in range(len(reactant_1.fragment_data)): - if ( - reactant_0.fragment_data[i].number_of_bonds_broken + for i in range(len(reactant_0.fragment_data)): #for each fragment of one reactant + for j in range(len(reactant_1.fragment_data)): #look at each fragment of the other reactant + if ( #true only when adding fragments of one reactant with the other + reactant_0.fragment_data[i].number_of_bonds_broken #unfragmented reactant? + reactant_1.fragment_data[j].number_of_bonds_broken - <= 1 - ): + <= 1 + ): - reactant_fragment_indices_list.append([i, j]) + reactant_fragment_indices_list.append([i, j]) #append a list to the list containing fragment indicies for both reactants - if reaction["number_of_products"] == 1: + if reaction["number_of_products"] == 1: #repeat for product indicies product = mol_entries[reaction["products"][0]] for i in range(len(product.fragment_data)): product_fragment_indices_list.append([i]) @@ -779,7 +848,8 @@ def __call__(self, reaction, mol_entries, params): product_fragment_indices_list.append([i, j]) - for reactant_fragment_indices in reactant_fragment_indices_list: + viable_fragment_matches = [] + for reactant_fragment_indices in reactant_fragment_indices_list: #iterating over all reactant and product fragment indicies for product_fragment_indices in product_fragment_indices_list: reactant_fragment_count = 0 product_fragment_count = 0 @@ -787,17 +857,14 @@ def __call__(self, reaction, mol_entries, params): product_bonds_broken = [] reactant_hashes = dict() - for reactant_index, frag_complex_index in enumerate( - reactant_fragment_indices - ): - - fragment_complex = mol_entries[ + for reactant_index, frag_complex_index in enumerate(reactant_fragment_indices): + fragment_complex = mol_entries[ #pulls out a fragment_complex whose index matches the above reaction["reactants"][reactant_index] ].fragment_data[frag_complex_index] - for bond in fragment_complex.bonds_broken: + for bond in fragment_complex.bonds_broken: #save what bonds are broken in this complex to reactant_bonds_broken reactant_bonds_broken.append( - [(reactant_index, x) for x in bond] + [(reactant_index, x) for x in bond] #first element of tuple is which reactant, x is a integer, bond is a tuple containing two numbers denoting the edge of a molecule graph ) for i in range(fragment_complex.number_of_fragments): @@ -838,13 +905,55 @@ def __call__(self, reaction, mol_entries, params): continue if reactant_hashes == product_hashes: - reaction["reactant_bonds_broken"] = reactant_bonds_broken - reaction["product_bonds_broken"] = product_bonds_broken - reaction["hashes"] = reactant_hashes - reaction["reactant_fragment_count"] = reactant_fragment_count - reaction["product_fragment_count"] = product_fragment_count - - return True + if hydrogen_hash in reactant_hashes: + reaction["reactant_bonds_broken"] = reactant_bonds_broken + reaction["product_bonds_broken"] = product_bonds_broken + reaction["hashes"] = reactant_hashes + reaction["reactant_fragment_count"] = reactant_fragment_count + reaction["product_fragment_count"] = product_fragment_count + return True + else: + tmp = {} + tmp["reactant_bonds_broken"] = reactant_bonds_broken + tmp["product_bonds_broken"] = product_bonds_broken + tmp["hashes"] = reactant_hashes + tmp["reactant_fragment_count"] = reactant_fragment_count + tmp["product_fragment_count"] = product_fragment_count + viable_fragment_matches.append(tmp) + + if len(viable_fragment_matches) > 0: + min_frag_size = 1000000000 + if len(viable_fragment_matches) == 1: + best_matching = viable_fragment_matches[0] + else: + for viable_match in viable_fragment_matches: + if len(viable_match["reactant_bonds_broken"]) == 0: + for reactant_index in reaction["reactants"]: + reactant = mol_entries[reactant_index] + if len(reactant.molecule) < min_frag_size: + min_frag_size = len(reactant.molecule) + best_matching = copy.deepcopy(viable_match) + else: + for l in viable_match["reactant_bonds_broken"]: + hot_reactant = mol_entries[reaction["reactants"][l[0][0]]] + hot_reactant_graph = copy.deepcopy(hot_reactant.covalent_graph) + edge = (l[0][1],l[1][1]) + hot_reactant_graph.remove_edge(*edge) + connected_components = nx.algorithms.components.connected_components(hot_reactant_graph) + for c in connected_components: + subgraph = hot_reactant_graph.subgraph(c) + # if subgraph.number_of_nodes() == 1: + # for node in subgraph: + # print(nx.get_node_attributes(hot_reactant_graph, "specie")[node]) + if subgraph.number_of_nodes() < min_frag_size: + min_frag_size = subgraph.number_of_nodes() + best_matching = copy.deepcopy(viable_match) + reaction["reactant_bonds_broken"] = best_matching["reactant_bonds_broken"] + reaction["product_bonds_broken"] = best_matching["product_bonds_broken"] + reaction["hashes"] = best_matching["hashes"] + reaction["reactant_fragment_count"] = best_matching["reactant_fragment_count"] + reaction["product_fragment_count"] = best_matching["product_fragment_count"] + return True return False @@ -884,6 +993,26 @@ def __call__(self, reaction, mol_entries, params): return False +class fragments_are_not_2A_B(MSONable): + def __init__(self): + pass + + def __str__(self): + return "fragments are not A + A + B" + + def __call__(self, reaction, mol_entries, params): + if len(reaction["hashes"].keys()) == 2: + number_of_fragments = 0 + for frag_hash in reaction["hashes"]: + number_of_fragments += reaction["hashes"][frag_hash] + if number_of_fragments == 3: + return False + else: + return True + else: + return True + + class single_reactant_single_product(MSONable): def __init__(self): pass @@ -1036,7 +1165,7 @@ def __call__(self, reaction, mol_entries, params): if reaction["number_of_reactants"] == 1 and reaction["number_of_products"] == 2: - product_0 = mol_entries[reaction["products"][0]] + product_0 = mol_entries[reaction["products"][0]] #use this to get a mol entry product_1 = mol_entries[reaction["products"][1]] reactant = mol_entries[reaction["reactants"][0]] @@ -1114,7 +1243,53 @@ def __str__(self): return "reaction is hindered" def __call__(self, reaction, mol_entries, params): - # WRITE ME + + hot_reactant_atoms = [] + + for l in reaction["reactant_bonds_broken"]: #finds the indicies for the atoms in the broken bond + for t in l: + hot_reactant = mol_entries[reaction["reactants"][t[0]]] + hot_reactant_atoms.append(t[1]) + + hot_product_atoms = [] + + for l in reaction["product_bonds_broken"]: #finds the indicies for the atoms in the formed bond + for t in l: + hot_product = mol_entries[reaction["products"][t[0]]] + hot_product_atoms.append(t[1]) + + reaction_methyl_test = [] + reactant_num_carbon_neighbors = 0 + for atom in hot_reactant_atoms: + reactant_num_hydrogens = 0 + if hot_reactant.mol_graph.get_coordination_of_site(atom) == 4: #only care about sp3 hybidized carbons + neighbor_list = hot_reactant.mol_graph.get_connected_sites(atom) + for neighbor in neighbor_list: + neighbor_index = neighbor[2] + if hot_reactant.mol_graph.get_coordination_of_site(neighbor_index) == 4: #if neighbor is also sp3 hybridized + reactant_num_carbon_neighbors += 1 #we consider it to affect hindrance + elif hot_reactant.mol_graph.get_coordination_of_site(neighbor_index) == 1: + reactant_num_hydrogens += 1 + if reactant_num_hydrogens == 3: + reaction_methyl_test.append(atom) + + product_num_carbon_neighbors = 0 + for atom in hot_product_atoms: #repeat for products + product_num_hydrogens = 0 + if hot_product.mol_graph.get_coordination_of_site(atom) == 4: + neighbor_list = hot_product.mol_graph.get_connected_sites(atom) + for neighbor in neighbor_list: + neighbor_index = neighbor[2] + if hot_product.mol_graph.get_coordination_of_site(neighbor_index) == 4: + product_num_carbon_neighbors += 1 + elif hot_product.mol_graph.get_coordination_of_site(neighbor_index) == 1: + product_num_hydrogens += 1 + if product_num_hydrogens == 3: + reaction_methyl_test.append(atom) + + if reactant_num_carbon_neighbors >= 3 and product_num_carbon_neighbors >= 3 and len(reaction_methyl_test) < 2: #6 was chosen as the cutoff to prevent tertiary/quaternary carbons from reacting + return True + return False @@ -1177,7 +1352,7 @@ def __call__(self, reaction, mol_entries, params): ] -euvl_phase1_reaction_decision_tree_orig = [ +euvl_phase1_reaction_decision_tree = [ ( is_redox_reaction(), [ @@ -1189,11 +1364,49 @@ def __call__(self, reaction, mol_entries, params): (reaction_default_true(), Terminal.DISCARD), ], ), + (dG_below_threshold(0.0, "free_energy", 0.0), Terminal.DISCARD), + ( + more_than_one_reactant(), + [ + (only_one_product(), Terminal.DISCARD), + (reactants_are_both_anions_or_both_cations(), Terminal.DISCARD), + (two_closed_shell_reactants_and_two_open_shell_products(), Terminal.DISCARD), + (reaction_is_charge_separation(), Terminal.DISCARD), + (reaction_is_covalent_charge_decomposable(), Terminal.DISCARD), + (reaction_is_coupled_electron_fragment_transfer(), Terminal.DISCARD), + (star_count_diff_above_threshold(6), Terminal.DISCARD), + (compositions_preclude_h_transfer(), Terminal.DISCARD), + ( + fragment_matching_found(), + [ + (not_h_transfer(), Terminal.DISCARD), + (h_abstraction_from_closed_shell_reactant(), Terminal.DISCARD), + (h_minus_abstraction(), Terminal.DISCARD), + (dG_above_threshold(0.0, "free_energy", 0.0, 0.1), Terminal.KEEP), + (reaction_default_true(), Terminal.DISCARD), + ], + ), + (reaction_default_true(), Terminal.DISCARD), + ], + ), + (single_reactant_single_product(), Terminal.DISCARD), + (star_count_diff_above_threshold(4), Terminal.DISCARD), + (reaction_is_radical_separation(), Terminal.DISCARD), + (reaction_is_charge_separation(), Terminal.DISCARD), + ( + fragment_matching_found(), + [ + (single_reactant_double_product_ring_close(), Terminal.DISCARD), + (dG_above_threshold(0.0, "free_energy", 0.0), Terminal.KEEP), + (reaction_default_true(), Terminal.DISCARD), + ], + ), + (reaction_default_true(), Terminal.DISCARD), ] -euvl_phase1_reaction_decision_tree = [ +euvl_phase1_reaction_logging_tree = [ ( is_redox_reaction(), [ @@ -1201,7 +1414,7 @@ def __call__(self, reaction, mol_entries, params): (dcharge_too_large(), Terminal.DISCARD), (reactant_and_product_not_isomorphic(), Terminal.DISCARD), (add_electron_species(), Terminal.DISCARD), - (dG_above_threshold(-float("inf"), "free_energy", 0.0), Terminal.KEEP), + (dG_above_threshold(-float("inf"), "free_energy", 0.0), Terminal.DISCARD), (reaction_default_true(), Terminal.DISCARD), ], ), @@ -1213,7 +1426,8 @@ def __call__(self, reaction, mol_entries, params): (reactants_are_both_anions_or_both_cations(), Terminal.DISCARD), (two_closed_shell_reactants_and_two_open_shell_products(), Terminal.DISCARD), (reaction_is_charge_separation(), Terminal.DISCARD), - (reaction_is_covalent_decomposable(), Terminal.DISCARD), + (reaction_is_covalent_charge_decomposable(), Terminal.DISCARD), + (reaction_is_coupled_electron_fragment_transfer(), Terminal.DISCARD), (star_count_diff_above_threshold(6), Terminal.DISCARD), (compositions_preclude_h_transfer(), Terminal.DISCARD), ( @@ -1222,7 +1436,7 @@ def __call__(self, reaction, mol_entries, params): (not_h_transfer(), Terminal.DISCARD), (h_abstraction_from_closed_shell_reactant(), Terminal.DISCARD), (h_minus_abstraction(), Terminal.DISCARD), - (dG_above_threshold(0.0, "free_energy", 0.0, 0.1), Terminal.KEEP), + (dG_above_threshold(0.0, "free_energy", 0.0, 0.1), Terminal.DISCARD), (reaction_default_true(), Terminal.DISCARD), ], ), @@ -1237,7 +1451,7 @@ def __call__(self, reaction, mol_entries, params): fragment_matching_found(), [ (single_reactant_double_product_ring_close(), Terminal.DISCARD), - (dG_above_threshold(0.0, "free_energy", 0.0), Terminal.KEEP), + (dG_above_threshold(0.0, "free_energy", 0.0), Terminal.DISCARD), (reaction_default_true(), Terminal.DISCARD), ], ), @@ -1245,21 +1459,56 @@ def __call__(self, reaction, mol_entries, params): (reaction_default_true(), Terminal.DISCARD), ] - euvl_phase2_reaction_decision_tree = [ (is_redox_reaction(), Terminal.DISCARD), (dG_above_threshold(0.0, "free_energy", 0.0), Terminal.DISCARD), + (reactants_are_both_anions_or_both_cations(), Terminal.DISCARD), (reaction_is_charge_transfer(), Terminal.KEEP), - (reaction_is_covalent_decomposable(), Terminal.DISCARD), + (reaction_is_covalent_charge_decomposable(), Terminal.DISCARD), + (reaction_is_coupled_electron_fragment_transfer(), Terminal.DISCARD), (star_count_diff_above_threshold(6), Terminal.DISCARD), ( fragment_matching_found(), [ (single_reactant_single_product_not_atom_transfer(), Terminal.DISCARD), (single_reactant_double_product_ring_close(), Terminal.DISCARD), - # (reaction_is_hindered(), Terminal.DISCARD), + (reaction_is_hindered(), Terminal.DISCARD), + ( + reaction_is_covalent_decomposable(), + [ + (fragments_are_not_2A_B(), Terminal.DISCARD), + (reaction_default_true(), Terminal.KEEP), + ], + ), (reaction_default_true(), Terminal.KEEP), ], ), (reaction_default_true(), Terminal.DISCARD), ] + +euvl_phase2_logging_tree = [ + (is_redox_reaction(), Terminal.DISCARD), + (dG_above_threshold(0.0, "free_energy", 0.0), Terminal.DISCARD), + (reactants_are_both_anions_or_both_cations(), Terminal.DISCARD), + (reaction_is_charge_transfer(), Terminal.DISCARD), + (reaction_is_covalent_charge_decomposable(), Terminal.DISCARD), + (reaction_is_coupled_electron_fragment_transfer(), Terminal.DISCARD), + (star_count_diff_above_threshold(6), Terminal.DISCARD), + ( + fragment_matching_found(), + [ + (single_reactant_single_product_not_atom_transfer(), Terminal.DISCARD), + (single_reactant_double_product_ring_close(), Terminal.DISCARD), + (reaction_is_hindered(), Terminal.DISCARD), + ( + reaction_is_covalent_decomposable(), + [ + (fragments_are_not_2A_B(), Terminal.DISCARD), + (reaction_default_true(), Terminal.KEEP), + ], + ), + (reaction_default_true(), Terminal.DISCARD), + ], + ), + (reaction_default_true(), Terminal.DISCARD), +] \ No newline at end of file diff --git a/HiPRGen/species_questions.py b/HiPRGen/species_questions.py index a03aea7..b28efcf 100644 --- a/HiPRGen/species_questions.py +++ b/HiPRGen/species_questions.py @@ -116,20 +116,20 @@ def __init__(self): pass def __call__(self, mol): - for i in range(mol.num_atoms): - if i not in mol.m_inds: - neighborhood = nx.generators.ego.ego_graph( - mol.covalent_graph, i, 1, undirected=True - ) + for i in range(mol.num_atoms): #iterates over all atoms in a molecule + if i not in mol.m_inds: #ignoring metal atoms + neighborhood = nx.generators.ego.ego_graph( #generates an ego graph named neighborhood, with atom i at the + mol.covalent_graph, i, 1, undirected=True #center, with the nodes of the graph being the atoms i is + ) #covalently bonded to - mol.star_hashes[i] = weisfeiler_lehman_graph_hash( - neighborhood, node_attr="specie" - ) + mol.star_hashes[i] = weisfeiler_lehman_graph_hash( #star_hashes is a dictionary, and this adds an entry to it + neighborhood, node_attr="specie" #with the atom index, i, as the key and a graph_hash (string) + ) #as the value return False -class add_unbroken_fragment(MSONable): +class add_unbroken_fragment(MSONable): #aka adds unfragmented molecule as a "fragment complex" def __init__(self): pass @@ -144,7 +144,7 @@ def __call__(self, mol): return False -class add_single_bond_fragments(MSONable): +class add_single_bond_fragments(MSONable): #called for all species that have passed through filtration def __init__(self, allow_ring_opening=True): self.allow_ring_opening = allow_ring_opening @@ -153,29 +153,38 @@ def __call__(self, mol): if mol.formula in m_formulas: return False - for edge in mol.covalent_graph.edges: - fragments = [] + for edge in mol.covalent_graph.edges: #iterates through each bond in a molecule graph by iterating through a list of tuples + fragment_hashes = [] h = copy.deepcopy(mol.covalent_graph) - h.remove_edge(*edge) - connected_components = nx.algorithms.components.connected_components(h) + h.remove_edge(*edge) #"breaks a bond" in the molecule graph + connected_components = nx.algorithms.components.connected_components(h) #generates a set of nodes for each "fragment" for c in connected_components: - subgraph = h.subgraph(c) + subgraph = h.subgraph(c) #generates a subgraph from one set of nodes (this is a fragment graph) - fragment_hash = weisfeiler_lehman_graph_hash( + fragment_hash = weisfeiler_lehman_graph_hash( #saves the hash of this graph subgraph, node_attr="specie" ) - fragments.append(fragment_hash) + fragment_hashes.append(fragment_hash) #adds each fragment hash to the fragment hash list - fragment_complex = FragmentComplex( - len(fragments), 1, [edge[0:2]], fragments - ) + equivalent_fragments_already_found = False + for fragment_complex in mol.fragment_data: + if len(fragment_hashes) == len(fragment_complex.fragment_hashes): + if set(fragment_hashes) == set(fragment_complex.fragment_hashes): + equivalent_fragments_already_found = True + + if not equivalent_fragments_already_found: + + if len(fragment_hashes) == 1 and not self.allow_ring_opening: + pass + else: + + fragment_complex = FragmentComplex( #saves a FragmentComplex object after both fragment_hashes have been + len(fragment_hashes), 1, [edge[0:2]], fragment_hashes #added to the list of fragments with len(fragments) fragments, 1 bond broken, the identity + ) #of the bond broken (as a list containing one tuple), and the list of fragment hashes - if len(fragments) == 1 and not self.allow_ring_opening: - pass - else: - mol.fragment_data.append(fragment_complex) + mol.fragment_data.append(fragment_complex) #append the above FragmentComplex object to the molecule's fragment_data list return False diff --git a/HiPRGen/test_species.txt b/HiPRGen/test_species.txt new file mode 100644 index 0000000..22b431e --- /dev/null +++ b/HiPRGen/test_species.txt @@ -0,0 +1,45 @@ +PHS neutral-1d64d1a96b5db50b9fdf583dc18f90cf-C10H14O1-0-1 +tBA-0aade5ee5263fd1ad77490688fb37d0e-C10H20O2-0-1 +TPS-94be97269b03e361ba1b344f48f19e44-C18H15S1-1-1 +HONF-31c2af8f1605817c400250991fe7fefe-C4F9H1O3S1-0-1 +TPS CS fragment-bc3641376a32020a0345549009577712-C12H10S1-0-1 +tBaH+-2c137c7f62959d051173f4c02a854944-C10H21O2-1-1 +benzene-a502ffe15bce2adb300daebdd27f0aa0-C6H6-0-1 +TPS CS fragmentH+-2f65c8c819c26044f8a1b94755ad77b1-C12H11S1-1-1 +SO3-06ec8edf4209e7e492b8e563b71afbeb-O3S1-0-1 +ONFminus-f357352f5dd5488b54d50242d228ed6d-C4F9O3S1-m1-1 +PHSminusHrad-df1b0273442db364220e3662c74307eb-C10H13O1-0-2 +PHSminusOHrad-82ca46cecd8439a6d7fbd87eea2c54b9-C10H13-0-2 +TBOCminustertradical-0701a0edad7058c8168456de1c92e8e0-C6H11O2-0-2 +TBOCminustertradical+H+-a4c65f243bb0eef36b5ee0a359560871-C6H12O2-0-1 +556-b753e8d3829ebe4c1b93bf339690d319-C16H19S1-1-1 +222-affe6041ffe648433daa714b2d39dd72-C15H28O4-0-1 +524-00dc803a2a2dd2005acbb5d51b71a7d7-C9H17O2-0-2 +CH3dot-5f85470c393edc87393085bba5b03428-C1H3-0-2 +CO2-6abc9e860814179fef28aabbe09d1571-C1O2-0-1 +1260-aa3de124b222759aaea1463f6143873b-C23H26S1-0-1 +1258-93d061fd43eaf14c5fc8c73be52da15b-C23H26S1-0-1 +610-eea050c031d211549457abfc44b469a9-C4H10-0-1 +-62e08d5119480b03357cc679f310168d-C10H14O1-0-1 +-ace426ad373f83a93c83458cf66b8866-C6H5-1-1 +-d7c3b045b53266f82e25ae3098e29d4f-C18H14S1-0-1 +-2f4051ef4b3969cbf0d7a51a3d57959e-C4H9-1-1 +-443639a41f47d07b41b9f1b4150e7e7b-C10H15O1-m1-1 +-3bd4ab1135b39ff25d94beb51dd6c503-C13H13S1-1-1 +-aab0ea89ff9b4e27da78126a6c80cbf0-H2O1-0-1 +-367103e07e78cd55a4b80413679fda7e-H1O1-0-2 +-3ce8bce066bf652195a8784f7b4f04af-C10H19O2-0-2 +-edad4c3a7b053b636810e3cb94f17981-C10H15O1-1-1 +-3464f250ed90621ea6a9588d1705d205-C6H12O1-0-1 +-22ad4d4343667554c075f68e93c5c419-C4H9O1-0-2 +-24bbd018781f482c1635b08033fdf846-C4H10O1-0-1 +-414f98c42405835d32167a01608750ef-C4H8-m1-2 +-2f7e19a6344da517348e59f408a1aa99-C4H8-0-1 +-5d58a6a0200f85eff7a5f9f805a8e35f-C4H8-1-2 +-206ec2213d7388c5e8bf2cff81dedac7-C3H6O1-m1-2 +-9e7acc5b302a48411607db0a9234396f-C3H6O1-0-1 +-f4194a8bb7a342bbab4eece7c3820fa8-C3H6O1-1-2 +-ce487751a2c5c0b104116e3240cf5042-C6H12O1-m1-2 +-9480763ced3710477010a038211b937f-C6H12O1-0-1 +-a07777285e002c40f6d2107272819986-C6H12O1-1-2 +-646e41d216c60e02a2f50b62e29b8b88-C18H16S1-0-1 diff --git a/data/euvl_test_set.json b/data/euvl_test_set.json index b84f783..f6cb297 100644 --- a/data/euvl_test_set.json +++ b/data/euvl_test_set.json @@ -1 +1 @@ -[{"_id": {"@module": "bson.objectid", "@class": "ObjectId", "oid": "63f8ccb43275e1179a48d7ad"}, "builder_meta": {"emmet_version": "0.44.1.dev6+g3ad3b8c", "pymatgen_version": "2023.1.20", "pull_request": null, "database_version": null, "build_date": {"@module": "datetime", "@class": "datetime", "string": "2023-02-24 13:43:12.118000"}}, "charge": -1, "spin_multiplicity": 1, "natoms": null, "elements": ["C", "H", "O"], "nelements": 3, "composition": {"O": 1.0, "C": 4.0, "H": 9.0}, "chemsys": "C-H-O", "symmetry": {"point_group": "C3v", "rotation_number": 3.0, "linear": false, "tolerance": 0.3, "eigen_tolerance": 0.01, "matrix_tolerance": 0.1}, "property_name": "summary", "property_id": "c4aa81109c75a513243543b9b09a60aa64ab41022bb3da37967d8d4cf4014e2ffb41f6eccf98837378e4f8d7ce2a083ce771d707720103237d20895161abd247", "molecule_id": "af0733dcda4cc3494970c99618faad2a-C4H9O1-m1-1", "deprecated": false, "deprecation_reasons": null, "level_of_theory": null, "solvent": null, "lot_solvent": null, "last_updated": {"@module": "datetime", "@class": "datetime", "string": "2023-02-24 13:43:12.118000"}, "origins": [], "warnings": [], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": -1, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.1081718803, 0.5015850131, 0.0492782803], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.1766578405, 0.0744521021, 0.088796424], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3062991939, -1.2419082925, 0.8881070114], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.0968855177, 1.1197827888, 0.7606606104], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.7264859598, -0.1859698242, -1.3323125177], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9446267719, -1.0832598349, 1.911825254], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.3379957566, -1.6250467044, 0.9436836444], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6766352786, -2.0128803272, 0.4255019759], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.0288804489, 2.0689806693, 0.214246123], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.754653868, 1.2996818498, 1.7875602085], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.156296872, 0.8194526829, 0.7991726959], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.1070582055, -0.9443593007, -1.8282217706], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.7730275667, -0.530483967, -1.3465508194], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.6622556252, 0.7382153645, -1.9205451753], "properties": {}}], "@version": null}, "species": ["O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H"], "task_ids": ["1717599", "1923435"], "similar_molecules": [], "electronic_energy": {"DIELECTRIC=3,00": -6343.0753763856455}, "zero_point_energy": {"DIELECTRIC=3,00": 3.301311916}, "rt": {"DIELECTRIC=3,00": 0.025670896}, "total_enthalpy": {"DIELECTRIC=3,00": 3.4969657720000002}, "total_entropy": {"DIELECTRIC=3,00": 0.0032631958389999997}, "translational_enthalpy": {"DIELECTRIC=3,00": 0.038549707}, "translational_entropy": {"DIELECTRIC=3,00": 0.0016817038659999997}, "rotational_enthalpy": {"DIELECTRIC=3,00": 0.038549707}, "rotational_entropy": {"DIELECTRIC=3,00": 0.00110532287}, "vibrational_enthalpy": {"DIELECTRIC=3,00": 3.394195462}, "vibrational_entropy": {"DIELECTRIC=3,00": 0.000476169103}, "free_energy": {"DIELECTRIC=3,00": -6340.551332453043}, "frequencies": {"DIELECTRIC=3,00": [212.77, 282.29, 288.13, 342.14, 344.49, 418.96, 483.81, 484.61, 740.73, 851.37, 851.78, 911.51, 1011.04, 1014.54, 1015.91, 1208.63, 1209.38, 1225.89, 1334.55, 1337.04, 1358.51, 1439.33, 1442.52, 1445.45, 1460.87, 1461.2, 1473.73, 2991.09, 2991.86, 3006.81, 3084.56, 3085.02, 3096.63, 3111.69, 3117.88, 3118.13]}, "frequency_modes": {"DIELECTRIC=3,00": [[[-0.0, 0.002, 0.003], [0.0, 0.0, 0.001], [0.002, -0.009, -0.013], [0.003, -0.004, 0.01], [-0.004, 0.01, 0.0], [-0.292, 0.039, 0.084], [0.05, -0.176, -0.282], [0.251, 0.103, 0.143], [-0.273, -0.09, -0.178], [0.23, 0.229, -0.108], [0.056, -0.151, 0.315], [-0.223, -0.233, 0.096], [-0.109, 0.33, -0.014], [0.313, -0.065, -0.081]], [[0.003, -0.012, 0.008], [-0.0, -0.003, 0.002], [-0.04, -0.004, -0.001], [0.013, 0.006, 0.0], [0.024, 0.011, -0.008], [0.01, -0.031, -0.014], [-0.062, 0.062, 0.037], [-0.108, -0.045, -0.025], [-0.318, -0.109, -0.244], [0.296, 0.303, -0.146], [0.075, -0.166, 0.381], [0.272, 0.286, -0.116], [0.138, -0.338, -0.019], [-0.31, 0.107, 0.104]], [[-0.001, 0.009, 0.01], [0.001, 0.001, -0.0], [0.004, 0.004, 0.004], [-0.034, -0.025, -0.002], [0.03, 0.011, -0.012], [0.445, -0.081, -0.14], [-0.066, 0.25, 0.401], [-0.366, -0.152, -0.243], [-0.188, -0.059, -0.082], [0.051, 0.091, -0.051], [0.002, -0.131, 0.124], [-0.131, -0.184, 0.083], [-0.055, 0.27, -0.056], [0.304, -0.048, -0.072]], [[-0.043, 0.129, -0.066], [-0.012, 0.04, -0.02], [-0.132, 0.016, -0.062], [0.08, -0.002, 0.16], [0.1, -0.159, -0.024], [-0.202, -0.098, -0.019], [-0.188, 0.16, -0.17], [-0.216, -0.055, -0.061], [0.095, 0.093, 0.329], [0.231, -0.213, 0.146], [0.062, 0.07, 0.257], [0.198, -0.241, 0.225], [0.12, -0.22, -0.09], [0.153, -0.286, -0.216]], [[-0.02, 0.062, 0.138], [-0.008, 0.018, 0.04], [0.046, 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b/euvl_phase1_test/mol_pictures/98.pdf new file mode 100644 index 0000000..4e02240 Binary files /dev/null and b/euvl_phase1_test/mol_pictures/98.pdf differ diff --git a/euvl_phase1_test/mol_pictures/99.pdf b/euvl_phase1_test/mol_pictures/99.pdf new file mode 100644 index 0000000..0476498 Binary files /dev/null and b/euvl_phase1_test/mol_pictures/99.pdf differ diff --git a/euvl_phase1_test/reaction_report.tex b/euvl_phase1_test/reaction_report.tex new file mode 100644 index 0000000..e2741b0 --- /dev/null +++ b/euvl_phase1_test/reaction_report.tex @@ -0,0 +1,13824 @@ +\documentclass{article} +\usepackage{graphicx} +\usepackage[margin=1cm]{geometry} +\usepackage{amsmath} +\pagenumbering{gobble} +\begin{document} +\setlength\parindent{0pt} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.23]{2.26} +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.00]{0.05} +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.07]{0.73} +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.19]{1.94} +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.06]{0.60} +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 3), (0, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.14]{1.41} +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} ++ +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.12]{1.22} +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.09]{0.89} +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 3), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +\xrightarrow[0.01]{0.05} +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +\xrightarrow[0.10]{1.03} +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +\xrightarrow[0.02]{0.18} +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +81 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/81.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.20]{2.01} +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +81 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/81.pdf}} ++ +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} +\xrightarrow[0.41]{4.14} +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} ++ +61 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/61.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 2), (1, 17)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +81 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/81.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.27]{2.70} +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.06]{0.57} +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 3), (0, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} ++ +81 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/81.pdf}} +\xrightarrow[0.25]{2.53} +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} ++ +75 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/75.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.33]{3.32} +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} ++ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.39]{3.88} +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} ++ +74 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/74.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.11]{1.08} +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} ++ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.05]{0.52} +75 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/75.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.37]{3.69} +74 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/74.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +75 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/75.pdf}} ++ +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} +\xrightarrow[0.16]{1.61} +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} ++ +61 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/61.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 2), (1, 17)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.23]{2.27} +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +\xrightarrow[0.25]{2.52} +74 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/74.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.11]{1.05} +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +\xrightarrow[0.11]{1.10} +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.22]{2.22} +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.08]{0.79} +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.33]{3.30} +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +44 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/44.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.11]{1.07} +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.25]{2.45} +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +44 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/44.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.18]{1.75} +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.03]{0.29} +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.15]{1.46} +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +75 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/75.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.02]{0.16} +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.02]{0.24} +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +\xrightarrow[0.24]{2.43} +43 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/43.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.09]{0.92} +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +\xrightarrow[0.25]{2.53} +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +44 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/44.pdf}} ++ +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} +\xrightarrow[0.32]{3.20} +61 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/61.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 17)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +\xrightarrow[0.21]{2.06} +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.04]{0.38} +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +\xrightarrow[0.13]{1.26} +43 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/43.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +81 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/81.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +\xrightarrow[0.09]{0.94} +44 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/44.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +\xrightarrow[0.14]{1.36} +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +\xrightarrow[0.26]{2.62} +43 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/43.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +\xrightarrow[0.36]{3.58} +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +\xrightarrow[0.24]{2.35} +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} ++ +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +44 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/44.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +\xrightarrow[0.16]{1.59} +75 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/75.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +\xrightarrow[0.09]{0.89} +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +\xrightarrow[0.03]{0.26} +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +\xrightarrow[0.13]{1.27} +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} ++ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +\xrightarrow[0.05]{0.50} +43 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/43.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.05]{0.50} +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +\xrightarrow[0.14]{1.36} +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.02]{0.19} +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +\xrightarrow[0.20]{2.05} +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.05]{0.53} +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.12]{1.18} +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.17]{1.69} +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +43 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/43.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.02]{0.18} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.14]{1.38} +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.25]{2.54} +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.03]{0.33} +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +44 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/44.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.06]{0.57} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.11]{1.13} +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.05]{0.47} +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +44 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/44.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.14]{1.42} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +\xrightarrow[0.04]{0.40} +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.12]{1.15} +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +\xrightarrow[0.09]{0.92} +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} ++ +81 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/81.pdf}} +\xrightarrow[0.15]{1.51} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.15]{1.46} +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.13]{1.27} +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} ++ +81 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/81.pdf}} +\xrightarrow[0.24]{2.36} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +\xrightarrow[0.10]{1.02} +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} ++ +75 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/75.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.23]{2.31} +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +\xrightarrow[0.01]{0.10} +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} +\xrightarrow[0.14]{1.39} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.28]{2.80} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.10]{0.99} +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.14]{1.43} +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} +\xrightarrow[0.07]{0.71} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.21]{2.12} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.03]{0.30} +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +\xrightarrow[0.02]{0.17} +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} ++ +75 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/75.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} +\xrightarrow[0.23]{2.30} +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.04]{0.35} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} ++ +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} +\xrightarrow[0.11]{1.13} +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +\xrightarrow[0.11]{1.07} +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +74 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/74.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.21]{2.12} +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +\xrightarrow[0.10]{0.95} +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +\xrightarrow[0.18]{1.76} +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +74 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/74.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.26]{2.61} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.07]{0.70} +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} +\xrightarrow[0.01]{0.09} +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.11]{1.14} +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +\xrightarrow[0.14]{1.45} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.19]{1.93} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} +\xrightarrow[0.08]{0.78} +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.00]{0.01} +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +\xrightarrow[0.08]{0.76} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} +\xrightarrow[0.04]{0.35} +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +\xrightarrow[0.00]{0.02} +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +\xrightarrow[0.08]{0.83} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +96 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/96.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 1), (1, 5)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} +\xrightarrow[0.37]{3.75} +61 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/61.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 17)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +\xrightarrow[0.08]{0.82} +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} ++ +96 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/96.pdf}} +\xrightarrow[0.14]{1.44} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} +\xrightarrow[0.02]{0.20} +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 3), (0, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +81 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/81.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +\xrightarrow[0.04]{0.39} +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +\xrightarrow[0.08]{0.76} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +\xrightarrow[0.22]{2.24} +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +\xrightarrow[0.07]{0.69} +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.12]{1.24} +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} ++ +78 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/78.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} +\xrightarrow[0.13]{1.29} +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} +\xrightarrow[0.50]{4.95} +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} ++ +77 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/77.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +\xrightarrow[0.12]{1.18} +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +74 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/74.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +\xrightarrow[0.10]{0.95} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +\xrightarrow[0.20]{2.03} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +43 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/43.pdf}} +\xrightarrow[0.01]{0.08} +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 10), (0, 34)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +\xrightarrow[0.33]{3.31} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 10), (0, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +25 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/25.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +\xrightarrow[0.06]{0.57} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +26 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/26.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +\xrightarrow[0.10]{0.96} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} +\xrightarrow[0.12]{1.17} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +26 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/26.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +\xrightarrow[0.15]{1.51} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +44 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/44.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +\xrightarrow[0.06]{0.58} +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +26 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/26.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.26]{2.58} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +\xrightarrow[0.31]{3.10} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +\xrightarrow[0.05]{0.49} +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +43 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/43.pdf}} +\xrightarrow[0.08]{0.79} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +26 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/26.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.33]{3.27} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +26 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/26.pdf}} ++ +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} +\xrightarrow[0.47]{4.71} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +61 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/61.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 2), (1, 17)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.06]{0.57} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.17]{1.73} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +\xrightarrow[0.19]{1.94} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +\xrightarrow[0.24]{2.39} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +\xrightarrow[0.01]{0.10} +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +25 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/25.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.11]{1.14} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.15]{1.47} +25 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/25.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.09]{0.86} +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +96 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/96.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +\xrightarrow[0.13]{1.26} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +25 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/25.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +\xrightarrow[0.05]{0.45} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +78 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/78.pdf}} +\xrightarrow[0.54]{5.39} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +\xrightarrow[0.03]{0.31} +25 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/25.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +26 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/26.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.21]{2.08} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} ++ +78 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/78.pdf}} +\xrightarrow[0.42]{4.22} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.11]{1.12} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +26 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/26.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.29]{2.93} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +26 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/26.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +\xrightarrow[0.06]{0.57} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +81 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/81.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.17]{1.67} +25 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/25.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.05]{0.48} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.19]{1.86} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} +\xrightarrow[0.32]{3.18} +25 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/25.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} +\xrightarrow[0.20]{2.00} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.01]{0.08} +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.20]{1.97} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.06]{0.57} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.16]{1.57} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +\xrightarrow[0.04]{0.41} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} +\xrightarrow[0.09]{0.88} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} +\xrightarrow[0.16]{1.56} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.21]{2.15} +25 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/25.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +\xrightarrow[0.04]{0.43} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.01]{0.11} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +\xrightarrow[0.06]{0.61} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +25 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/25.pdf}} ++ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} +\xrightarrow[0.10]{1.03} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +\xrightarrow[0.13]{1.29} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +25 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/25.pdf}} ++ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} +\xrightarrow[0.18]{1.77} +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +77 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/77.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.08]{0.85} +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.13]{1.30} +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.30]{3.00} +25 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/25.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +\xrightarrow[0.28]{2.82} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.10]{0.96} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.17]{1.70} +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.03]{0.30} +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} ++ +81 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/81.pdf}} +\xrightarrow[0.07]{0.70} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.08]{0.84} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.37]{3.75} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.07]{0.75} +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} +\xrightarrow[0.04]{0.40} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +78 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/78.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 2), (1, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} +\xrightarrow[0.19]{1.86} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 2), (1, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +19 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/19.pdf}} ++ +81 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/81.pdf}} +\xrightarrow[0.65]{6.49} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +\xrightarrow[0.06]{0.57} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} +\xrightarrow[0.04]{0.43} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} +\xrightarrow[0.28]{2.81} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +19 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/19.pdf}} ++ +75 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/75.pdf}} +\xrightarrow[0.40]{3.96} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +\xrightarrow[0.18]{1.83} +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} ++ +75 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/75.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +96 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/96.pdf}} +\xrightarrow[0.03]{0.31} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +\xrightarrow[0.30]{3.04} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +74 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/74.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} +\xrightarrow[0.37]{3.70} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 3), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +\xrightarrow[0.05]{0.51} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +75 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/75.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +\xrightarrow[0.01]{0.11} +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} +\xrightarrow[0.39]{3.90} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.06]{0.65} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +\xrightarrow[0.04]{0.38} +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.27]{2.70} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +\xrightarrow[0.15]{1.53} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} +\xrightarrow[0.02]{0.17} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +19 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/19.pdf}} ++ +44 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/44.pdf}} +\xrightarrow[0.55]{5.55} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +19 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/19.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.45]{4.48} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +\xrightarrow[0.02]{0.24} +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} ++ +44 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/44.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +\xrightarrow[0.18]{1.78} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +43 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/43.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +\xrightarrow[0.52]{5.17} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +\xrightarrow[0.07]{0.70} +19 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/19.pdf}} ++ +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +19 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/19.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +\xrightarrow[0.38]{3.79} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +19 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/19.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +\xrightarrow[0.50]{4.98} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +19 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/19.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +\xrightarrow[0.41]{4.13} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.13]{1.31} +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +19 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/19.pdf}} ++ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} +\xrightarrow[0.58]{5.79} +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} ++ +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 2), (1, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 2), (1, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.20]{2.00} +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.08]{0.81} +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} ++ +26 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/26.pdf}} +\xrightarrow[0.13]{1.27} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.25]{2.46} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} +\xrightarrow[0.33]{3.26} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.06]{0.62} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +19 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/19.pdf}} ++ +26 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/26.pdf}} +\xrightarrow[0.71]{7.06} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.16]{1.61} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.01]{0.08} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.17]{1.66} +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} +\xrightarrow[0.08]{0.83} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +25 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/25.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} +\xrightarrow[0.26]{2.57} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +\xrightarrow[0.05]{0.52} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.15]{1.47} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} +\xrightarrow[0.47]{4.68} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.07]{0.67} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} +\xrightarrow[0.05]{0.46} +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 10), (0, 34)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.20]{1.97} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} +\xrightarrow[0.02]{0.22} +19 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/19.pdf}} ++ +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.31]{3.11} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.43]{4.27} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +78 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/78.pdf}} ++ +96 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/96.pdf}} +\xrightarrow[0.45]{4.53} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 10), (0, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +\xrightarrow[0.13]{1.28} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +\xrightarrow[0.16]{1.64} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 10), (0, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.01]{0.10} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.05]{0.54} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +\xrightarrow[0.01]{0.12} +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.07]{0.68} +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.10]{1.04} +78 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/78.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 10), (0, 34)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +\xrightarrow[0.02]{0.25} +13 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/13.pdf}} ++ +96 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/96.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.16]{1.62} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.27]{2.65} +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} ++ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.12]{1.22} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.31]{3.10} +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +\xrightarrow[0.10]{0.98} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 3), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.09]{0.89} +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.39]{3.92} +77 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/77.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 10), (0, 34)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.35]{3.50} +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} ++ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.03]{0.28} +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +\xrightarrow[0.18]{1.79} +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} +\xrightarrow[0.06]{0.58} +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 3), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.03]{0.33} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +43 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/43.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.08]{0.84} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.48]{4.77} +77 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/77.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 10), (0, 34)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.02]{0.25} +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 10), (0, 34)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +44 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/44.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.11]{1.07} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.38]{3.80} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.02]{0.15} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.42]{4.25} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} +\xrightarrow[0.21]{2.13} +61 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/61.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 17)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +\xrightarrow[0.31]{3.12} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +\xrightarrow[0.07]{0.66} +13 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/13.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.06]{0.60} +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 10), (0, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.10]{1.00} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.12]{1.24} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 10), (0, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.29]{2.93} +13 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/13.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 3), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 3), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.24]{2.41} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 10), (0, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +13 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/13.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.06]{0.61} +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +\xrightarrow[0.15]{1.51} +13 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/13.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.03]{0.35} +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.00]{0.00} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} +\xrightarrow[0.03]{0.32} +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 3), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.06]{0.57} +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.10]{1.02} +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +\xrightarrow[0.01]{0.10} +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 3), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +\xrightarrow[0.05]{0.55} +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 3), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.14]{1.42} +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} ++ +81 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/81.pdf}} +\xrightarrow[0.20]{2.02} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.21]{2.07} +13 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/13.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} ++ +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} +\xrightarrow[0.20]{2.04} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.35]{3.46} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.06]{0.56} +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} ++ +80 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/80.pdf}} +\xrightarrow[0.17]{1.69} +13 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/13.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.19]{1.88} +13 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/13.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +\xrightarrow[0.05]{0.52} +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} ++ +75 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/75.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.04]{0.42} +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +\xrightarrow[0.04]{0.42} +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} ++ +74 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/74.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.33]{3.26} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.09]{0.87} +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} +\xrightarrow[0.05]{0.52} +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} ++ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.03]{0.27} +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} +\xrightarrow[0.13]{1.30} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.07]{0.71} +13 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/13.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +25 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/25.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.18]{1.79} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.21]{2.10} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +26 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/26.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.26]{2.58} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.00]{0.05} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +\xrightarrow[0.06]{0.56} +13 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/13.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +19 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/19.pdf}} +\xrightarrow[0.45]{4.47} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +\xrightarrow[0.08]{0.76} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.05]{0.50} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +\xrightarrow[0.15]{1.52} +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.12]{1.23} +13 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/13.pdf}} ++ +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} ++ +78 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/78.pdf}} +\xrightarrow[0.48]{4.78} +13 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/13.pdf}} ++ +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.13]{1.32} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.07]{0.65} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.26]{2.62} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.13]{1.34} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.21]{2.08} +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +\xrightarrow[0.02]{0.19} +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} ++ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 3), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.34]{3.38} +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +\xrightarrow[0.18]{1.84} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 3), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.03]{0.26} +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +\xrightarrow[0.18]{1.78} +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} +\xrightarrow[0.03]{0.25} +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} +\xrightarrow[0.01]{0.06} +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 3), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} ++ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} +\xrightarrow[0.03]{0.31} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +\xrightarrow[0.15]{1.52} +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +19 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/19.pdf}} ++ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} +\xrightarrow[0.61]{6.10} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +3 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/3.pdf}} ++ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} +\xrightarrow[0.27]{2.71} +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 2), (1, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +\xrightarrow[0.14]{1.40} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} +\xrightarrow[0.36]{3.64} +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 2), (1, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +\xrightarrow[0.18]{1.80} +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} ++ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +5 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/5.pdf}} ++ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} +\xrightarrow[0.00]{0.03} +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 2), (1, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} +\xrightarrow[0.10]{1.03} +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +\xrightarrow[0.35]{3.50} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +3 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/3.pdf}} ++ +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} +\xrightarrow[0.06]{0.63} +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 1), (1, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} +\xrightarrow[0.03]{0.26} +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 1), (1, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +\xrightarrow[0.03]{0.29} +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +90 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/90.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} ++ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} +\xrightarrow[0.18]{1.82} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 10), (1, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +3 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/3.pdf}} ++ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} +\xrightarrow[0.01]{0.06} +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +\xrightarrow[0.00]{0.02} +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 3), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} ++ +91 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/91.pdf}} +\xrightarrow[0.14]{1.42} +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +75 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/75.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.06]{0.57} +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} +\xrightarrow[0.05]{0.52} +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +\xrightarrow[0.17]{1.70} +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +\xrightarrow[0.02]{0.22} +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} ++ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.28]{2.80} +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} ++ +90 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/90.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +\xrightarrow[0.16]{1.63} +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} ++ +90 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/90.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.04]{0.39} +3 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/3.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +\xrightarrow[0.15]{1.47} +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} ++ +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 3), (0, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} ++ +91 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/91.pdf}} +\xrightarrow[0.30]{3.02} +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +61 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/61.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 2), (1, 17)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.06]{0.57} +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} ++ +91 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/91.pdf}} +\xrightarrow[0.09]{0.90} +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} ++ +91 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/91.pdf}} +\xrightarrow[0.16]{1.58} +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +\xrightarrow[0.06]{0.59} +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +\xrightarrow[0.08]{0.79} +3 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/3.pdf}} ++ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +\xrightarrow[0.06]{0.59} +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +44 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/44.pdf}} +\xrightarrow[0.02]{0.17} +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} ++ +91 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/91.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +\xrightarrow[0.20]{1.96} +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.11]{1.07} +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +\xrightarrow[0.15]{1.49} +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} ++ +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +\xrightarrow[0.02]{0.18} +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +90 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/90.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.02]{0.22} +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +\xrightarrow[0.09]{0.87} +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +90 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/90.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.02]{0.16} +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.16]{1.62} +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} ++ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} +\xrightarrow[0.06]{0.56} +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.06]{0.61} +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.23]{2.30} +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} +\xrightarrow[0.08]{0.75} +90 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/90.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} +\xrightarrow[0.07]{0.72} +91 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/91.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} ++ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} +\xrightarrow[0.02]{0.17} +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} ++ +91 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/91.pdf}} +\xrightarrow[0.04]{0.40} +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} ++ +91 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/91.pdf}} +\xrightarrow[0.12]{1.25} +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} +\xrightarrow[0.04]{0.42} +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} ++ +91 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/91.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 2), (1, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} +\xrightarrow[0.21]{2.15} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +90 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/90.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 2), (1, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +\xrightarrow[0.01]{0.13} +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} ++ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +\xrightarrow[0.06]{0.57} +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 12), (1, 25)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} ++ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} +\xrightarrow[0.37]{3.68} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 2), (1, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.08]{0.77} +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.05]{0.54} +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 12), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} ++ +96 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/96.pdf}} +\xrightarrow[0.04]{0.41} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +26 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/26.pdf}} +\xrightarrow[0.17]{1.69} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +91 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/91.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} +\xrightarrow[0.11]{1.14} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +\xrightarrow[0.10]{1.00} +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} ++ +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +90 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/90.pdf}} +\xrightarrow[0.04]{0.42} +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} ++ +96 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/96.pdf}} +\xrightarrow[0.13]{1.26} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.06]{0.63} +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 9), (1, 10)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} ++ +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} +\xrightarrow[0.00]{0.03} +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 23)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +\xrightarrow[0.21]{2.12} +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 2), (1, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +19 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/19.pdf}} ++ +91 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/91.pdf}} +\xrightarrow[0.54]{5.37} +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 2), (1, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} ++ +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} +\xrightarrow[0.03]{0.30} +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 1), (1, 32)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} ++ +91 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/91.pdf}} +\xrightarrow[0.09]{0.90} +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 1), (1, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} ++ +90 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/90.pdf}} +\xrightarrow[0.05]{0.47} +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 1), (1, 32)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +\xrightarrow[0.06]{0.57} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} +\xrightarrow[0.26]{2.63} +61 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/61.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 25)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 17)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +\xrightarrow[0.20]{2.04} +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +79 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/79.pdf}} ++ +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} +\xrightarrow[0.03]{0.25} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +61 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/61.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 10), (0, 34)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 2), (1, 17)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +\xrightarrow[0.04]{0.40} +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +19 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/19.pdf}} ++ +61 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/61.pdf}} +\xrightarrow[0.23]{2.35} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 2), (1, 17)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} ++ +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} +\xrightarrow[0.18]{1.78} +61 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/61.pdf}} ++ +66 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/66.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 17)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +\xrightarrow[0.09]{0.88} +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} +\xrightarrow[0.34]{3.44} +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} ++ +61 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/61.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 2), (1, 17)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} +\xrightarrow[0.21]{2.11} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +61 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/61.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 3)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 2), (1, 17)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +90 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/90.pdf}} +\xrightarrow[0.00]{2.10} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 2)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +\xrightarrow[0.00]{0.53} +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 2)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +\xrightarrow[0.04]{0.38} +43 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/43.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +\xrightarrow[0.05]{0.55} +44 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/44.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +\xrightarrow[0.17]{1.66} +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} +\xrightarrow[0.21]{2.13} +61 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/61.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 12), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 17)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.08]{0.83} +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} +\xrightarrow[0.14]{1.44} +61 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/61.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 9), (0, 10)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 2), (0, 17)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.00]{1.56} +20 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/20.pdf}} ++ +56 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/56.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 5)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.00]{2.09} +58 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/58.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 11), (0, 12)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.00]{1.58} +21 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/21.pdf}} ++ +55 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/55.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 5)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.00]{0.86} +59 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/59.pdf}} ++ +85 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/85.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 11), (0, 12)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.00]{2.09} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 2)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} +\xrightarrow[0.00]{0.39} +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 2)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.00]{4.26} +60 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/60.pdf}} ++ +86 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/86.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 11), (0, 12)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +\xrightarrow[0.00]{2.85} +21 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/21.pdf}} ++ +57 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/57.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 5)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +51 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/51.pdf}} +\xrightarrow[0.00]{0.73} +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +55 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/55.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 10), (0, 23)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +52 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/52.pdf}} +\xrightarrow[0.00]{0.16} +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +56 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/56.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 10), (0, 23)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +\xrightarrow[0.00]{0.03} +22 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/22.pdf}} ++ +56 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/56.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 2), (0, 5)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +\xrightarrow[0.00]{1.57} +44 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/44.pdf}} ++ +60 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/60.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 11), (0, 12)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +81 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/81.pdf}} +\xrightarrow[0.11]{1.12} +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} ++ +91 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/91.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.16]{1.62} +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.30]{2.99} +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} ++ +90 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/90.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +53 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/53.pdf}} +\xrightarrow[0.00]{2.84} +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +57 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/57.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 10), (0, 23)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} ++ +82 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/82.pdf}} +\xrightarrow[0.09]{0.86} +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} ++ +92 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/92.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 11)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +\xrightarrow[0.00]{0.19} +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 2)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} +\xrightarrow[0.00]{2.79} +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 12)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +\xrightarrow[0.16]{1.64} +74 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/74.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +24 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/24.pdf}} +\xrightarrow[0.00]{0.53} +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +3 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/3.pdf}} ++ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} +\xrightarrow[0.09]{0.91} +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} +\xrightarrow[0.00]{0.02} +5 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/5.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 12)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +\xrightarrow[0.21]{2.14} +75 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/75.pdf}} ++ +94 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/94.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} +\xrightarrow[0.01]{0.14} +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 1), (1, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 23)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} +\xrightarrow[0.04]{0.39} +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 6)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +13 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/13.pdf}} +\xrightarrow[0.00]{0.62} +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +101 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/101.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 6)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +10 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/10.pdf}} +\xrightarrow[0.00]{1.84} +20 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/20.pdf}} ++ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 21)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} +\xrightarrow[0.00]{1.15} +55 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/55.pdf}} ++ +98 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/98.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 1), (0, 4)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} +\xrightarrow[0.00]{2.45} +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} ++ +101 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/101.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 6)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} +\xrightarrow[0.00]{0.33} +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +75 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/75.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 2)] +\end{verbatim} +product bonds broken: + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +26 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/26.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +\xrightarrow[0.31]{3.10} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +75 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/75.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +\xrightarrow[0.28]{2.84} +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} ++ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} +\xrightarrow[0.05]{0.47} +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +74 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/74.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} + + + + +\vspace{1cm} +\begin{verbatim} +more than one reactant +fragment matching found +free_energy dG is above threshold=0.0 +Terminal.KEEP +\end{verbatim} +$$ +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} +\xrightarrow[0.08]{0.78} +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} +$$ + + +reactant bonds broken:\begin{verbatim} +[(1, 0), (1, 1)] +\end{verbatim} +product bonds broken:\begin{verbatim} +[(0, 0), (0, 13)] +\end{verbatim} + + + + +\vspace{1cm} +\end{document} \ No newline at end of file diff --git a/euvl_phase1_test/reaction_tally.tex b/euvl_phase1_test/reaction_tally.tex new file mode 100644 index 0000000..b2d5024 --- /dev/null +++ b/euvl_phase1_test/reaction_tally.tex @@ -0,0 +1,1921 @@ +\documentclass{article} +\usepackage{graphicx} +\usepackage[margin=1cm]{geometry} +\usepackage{amsmath} +\pagenumbering{gobble} +\begin{document} +\setlength\parindent{0pt} + + +reaction tally report + + + +total number of reactions: 563 + + + +number of reactions which fired: 192 + + + +total number of species: 104 + + + +number of species observed: 74 + + + +4362 occourances of: + +$$ +459: +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} ++ +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} +\xrightarrow[0.00]{-0.30} +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +$$ + + + +\vspace{1cm} + + +3601 occourances of: + +$$ +461: +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.00]{8.00} +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} ++ +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} +$$ + + + +\vspace{1cm} + + +3564 occourances of: + +$$ +269: +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.00]{0.00} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + + +\vspace{1cm} + + +2794 occourances of: + +$$ +460: +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} +\xrightarrow[0.00]{-0.45} +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +$$ + + + +\vspace{1cm} + + +2430 occourances of: + +$$ +462: +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.00]{6.63} +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} +$$ + + + +\vspace{1cm} + + +2315 occourances of: + +$$ +509: +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} +\xrightarrow[0.00]{-2.93} +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} +$$ + + + +\vspace{1cm} + + +2282 occourances of: + +$$ +517: +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} +\xrightarrow[0.00]{2.79} +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + + +\vspace{1cm} + + +2165 occourances of: + +$$ +418: +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} +\xrightarrow[0.00]{6.90} +84 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/84.pdf}} ++ +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} +$$ + + + +\vspace{1cm} + + +1964 occourances of: + +$$ +510: +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} +\xrightarrow[0.00]{9.31} +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} +$$ + + + +\vspace{1cm} + + +1831 occourances of: + +$$ +273: +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +\xrightarrow[0.01]{0.10} +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} +$$ + + + +\vspace{1cm} + + +1652 occourances of: + +$$ +256: +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.02]{0.15} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +$$ + + + +\vspace{1cm} + + +1101 occourances of: + +$$ +289: +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.03]{0.27} +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +$$ + + + +\vspace{1cm} + + +1046 occourances of: + +$$ +521: +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} +\xrightarrow[0.00]{0.02} +5 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/5.pdf}} ++ +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} +$$ + + + +\vspace{1cm} + + +965 occourances of: + +$$ +311: +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.03]{0.26} +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + + +\vspace{1cm} + + +476 occourances of: + +$$ +488: +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +\xrightarrow[0.00]{0.03} +22 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/22.pdf}} ++ +56 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/56.pdf}} +$$ + + + +\vspace{1cm} + + +311 occourances of: + +$$ +322: +5 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/5.pdf}} ++ +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} +\xrightarrow[0.00]{0.03} +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} +$$ + + + +\vspace{1cm} + + +288 occourances of: + +$$ +284: +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.04]{0.42} +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +$$ + + + +\vspace{1cm} + + +282 occourances of: + +$$ +433: +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.00]{0.30} +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} ++ +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} +$$ + + + +\vspace{1cm} + + +277 occourances of: + +$$ +274: +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +\xrightarrow[0.05]{0.55} +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} ++ +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} +$$ + + + +\vspace{1cm} + + +276 occourances of: + +$$ +494: +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +\xrightarrow[0.00]{0.19} +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} +$$ + + + +\vspace{1cm} + + +251 occourances of: + +$$ +457: +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} +\xrightarrow[0.00]{0.39} +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + + +\vspace{1cm} + + +220 occourances of: + +$$ +419: +84 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/84.pdf}} ++ +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} +\xrightarrow[0.00]{-6.90} +83 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/83.pdf}} +$$ + + + +\vspace{1cm} + + +214 occourances of: + +$$ +466: +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} ++ +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} +\xrightarrow[0.00]{-8.00} +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +$$ + + + +\vspace{1cm} + + +211 occourances of: + +$$ +218: +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.01]{0.08} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + + +\vspace{1cm} + + +185 occourances of: + +$$ +477: +50 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/50.pdf}} ++ +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} +\xrightarrow[0.00]{-6.58} +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} +$$ + + + +\vspace{1cm} + + +185 occourances of: + +$$ +518: +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} ++ +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} +\xrightarrow[0.00]{-9.31} +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} +$$ + + + +\vspace{1cm} + + +180 occourances of: + +$$ +100: +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.00]{0.01} +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +$$ + + + +\vspace{1cm} + + +177 occourances of: + +$$ +465: +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} ++ +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} +\xrightarrow[0.00]{-6.63} +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +$$ + + + +\vspace{1cm} + + +172 occourances of: + +$$ +436: +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.00]{0.45} +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} +$$ + + + +\vspace{1cm} + + +171 occourances of: + +$$ +224: +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} ++ +87 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/87.pdf}} +\xrightarrow[0.07]{0.67} +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + + +\vspace{1cm} + + +169 occourances of: + +$$ +558: +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} +\xrightarrow[0.00]{0.33} +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +75 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/75.pdf}} +$$ + + + +\vspace{1cm} + + +168 occourances of: + +$$ +447: +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.00]{1.58} +21 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/21.pdf}} ++ +55 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/55.pdf}} +$$ + + + +\vspace{1cm} + + +167 occourances of: + +$$ +435: +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +\xrightarrow[0.00]{1.56} +20 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/20.pdf}} ++ +56 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+\xrightarrow[0.00]{-1.60} +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} +$$ + + + +\vspace{1cm} + + +16 occourances of: + +$$ +332: +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} ++ +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} +\xrightarrow[0.05]{0.52} +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} ++ +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} +$$ + + + +\vspace{1cm} + + +16 occourances of: + +$$ +536: +13 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/13.pdf}} +\xrightarrow[0.00]{0.62} +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} ++ +101 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/101.pdf}} +$$ + + + +\vspace{1cm} + + +15 occourances of: + +$$ +4: +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} ++ +69 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/69.pdf}} +\xrightarrow[0.06]{0.60} +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +$$ + + + +\vspace{1cm} + + +14 occourances of: + +$$ +528: +22 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/22.pdf}} ++ +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} +\xrightarrow[0.00]{-4.81} +21 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/21.pdf}} +$$ + + + +\vspace{1cm} + + +14 occourances of: + +$$ +309: +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +\xrightarrow[0.02]{0.19} +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} ++ +76 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/76.pdf}} +$$ + + + 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+\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/13.pdf}} ++ +89 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/89.pdf}} +$$ + + + +\vspace{1cm} + + +13 occourances of: + +$$ +504: +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} +\xrightarrow[0.00]{1.37} +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} ++ +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} +$$ + + + +\vspace{1cm} + + +12 occourances of: + +$$ +176: +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} ++ +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} +\xrightarrow[0.07]{0.75} +93 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/93.pdf}} ++ +95 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/95.pdf}} +$$ + + + +\vspace{1cm} + + +12 occourances of: + +$$ +248: +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +54 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/54.pdf}} +\xrightarrow[0.06]{0.58} +68 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/68.pdf}} ++ +73 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/73.pdf}} +$$ + + + +\vspace{1cm} + + +11 occourances of: + +$$ +271: +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} ++ +65 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/65.pdf}} +\xrightarrow[0.06]{0.57} +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +71 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/71.pdf}} +$$ + + + +\vspace{1cm} + + +11 occourances of: + +$$ +295: +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} ++ +72 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/72.pdf}} +\xrightarrow[0.00]{0.05} +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} ++ +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} +$$ + + + +\vspace{1cm} + + +11 occourances of: + +$$ +66: +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} ++ +88 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/88.pdf}} +\xrightarrow[0.05]{0.47} +67 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/67.pdf}} ++ +70 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/70.pdf}} +$$ + + + +\vspace{1cm} +\end{document} \ No newline at end of file diff --git a/euvl_phase1_test/rn.sqlite b/euvl_phase1_test/rn.sqlite new file mode 100644 index 0000000..40b7008 Binary files /dev/null and b/euvl_phase1_test/rn.sqlite differ diff --git a/euvl_phase1_test/species_report.tex b/euvl_phase1_test/species_report.tex new file mode 100644 index 0000000..1588cf1 --- /dev/null +++ b/euvl_phase1_test/species_report.tex @@ -0,0 +1,1676 @@ +\documentclass{article} +\usepackage{graphicx} +\usepackage[margin=1cm]{geometry} +\usepackage{amsmath} +\pagenumbering{gobble} +\begin{document} +\setlength\parindent{0pt} + + +species report + + + +8ff2bab9dc4f026763d936962021aa43-C10F9H5O3S1-0-1 + + + +formula: C10 F9 H5 O3 S1 + + + +free energy = -51881.05943951432 eV + +0 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/0.pdf}} + +\vspace{1cm} + + +af0733dcda4cc3494970c99618faad2a-C4H9O1-m1-1 + + + +formula: C4 H9 O1 + + + +free energy = -6340.551332453043 eV + +1 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/1.pdf}} + +\vspace{1cm} + + +22ad4d4343667554c075f68e93c5c419-C4H9O1-0-2 + + + +formula: C4 H9 O1 + + + +free energy = -6337.038072173203 eV + +2 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/2.pdf}} + +\vspace{1cm} + + +db346580544213066bb82c346b1fff3a-C12H10S1-m1-2 + + + +formula: C12 H10 S1 + + + +free energy = -23437.70611996324 eV + +3 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/3.pdf}} + +\vspace{1cm} + + +bc3641376a32020a0345549009577712-C12H10S1-0-1 + + + +formula: C12 H10 S1 + + + +free energy = -23437.039385831296 eV + +4 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/4.pdf}} + +\vspace{1cm} + + +e524cbadc1649d2535bdee66942e4dba-C12H10S1-1-2 + + + +formula: C12 H10 S1 + + + +free energy = -23430.495352141443 eV + +5 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/5.pdf}} + +\vspace{1cm} + + +ebf68aa2f6d4a07641dcb570486ea86d-O3S1-m2-1 + + + +formula: O3 S1 + + + +free energy = -16981.496435199475 eV + +6 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/6.pdf}} + +\vspace{1cm} + + +4fae9656fce777fe31f204f123fa4921-O3S1-m1-2 + + + +formula: O3 S1 + + + +free energy = -16980.038738980504 eV + +7 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/7.pdf}} + +\vspace{1cm} + + +06ec8edf4209e7e492b8e563b71afbeb-O3S1-0-1 + + + +formula: O3 S1 + + + +free energy = -16976.242933424644 eV + +8 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/8.pdf}} + +\vspace{1cm} + + +9100204becf2990b58581af65fd3b696-O3S1-1-2 + + + +formula: O3 S1 + + + +free energy = -16965.25336250728 eV + +9 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/9.pdf}} + +\vspace{1cm} + + +ce02829e6764a1bba90ddba3eabc3c6a-C15H28O4-m1-2 + + + +formula: C15 H28 O4 + + + +free energy = -24191.628919694365 eV + +10 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/10.pdf}} + +\vspace{1cm} + + +affe6041ffe648433daa714b2d39dd72-C15H28O4-0-1 + + + +formula: C15 H28 O4 + + + +free energy = -24191.05630934911 eV + +11 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/11.pdf}} + +\vspace{1cm} + + +8425c6cfd18e1596203ba12ba792a30e-C15H28O4-1-2 + + + +formula: C15 H28 O4 + + + +free energy = -24182.736968514186 eV + +12 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/12.pdf}} + +\vspace{1cm} + + +89f973ce0822f0ba97d90b7b4377454f-C10H21O2-m1-1 + + + +formula: C10 H21 O2 + + + +free energy = -14799.207919582419 eV + +13 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/13.pdf}} + +\vspace{1cm} + + +8a7e8693a6998655afc6c3cd13715281-C10H21O2-0-2 + + + +formula: C10 H21 O2 + + + +free energy = -14797.527224036618 eV + +14 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/14.pdf}} + +\vspace{1cm} + + +2c137c7f62959d051173f4c02a854944-C10H21O2-1-1 + + + +formula: C10 H21 O2 + + + +free energy = -14793.836633812178 eV + +15 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/15.pdf}} + +\vspace{1cm} + + +2f65c8c819c26044f8a1b94755ad77b1-C12H11S1-1-1 + + + +formula: C12 H11 S1 + + + +free energy = -23446.885503395588 eV + +16 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/16.pdf}} + +\vspace{1cm} + + +e51d163ce60f39a477fbac74bf153e6e-C18H14S1-m1-2 + + + +formula: C18 H14 S1 + + + +free energy = -29720.276875044165 eV + +17 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/17.pdf}} + +\vspace{1cm} + + +d7c3b045b53266f82e25ae3098e29d4f-C18H14S1-0-1 + + + +formula: C18 H14 S1 + + + +free energy = -29718.678399679367 eV + +18 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/18.pdf}} + +\vspace{1cm} + + +2aa3c4ee4b19f7b7953edb0df41b416f-C18H14S1-1-2 + + + +formula: C18 H14 S1 + + + +free energy = -29713.82662078988 eV + +19 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/19.pdf}} + +\vspace{1cm} + + +bf707048f238a54366b2e58f3544e82f-C9H17O2-m1-1 + + + +formula: C9 H17 O2 + + + +free energy = -13699.256050742573 eV + +20 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/20.pdf}} + +\vspace{1cm} + + +00dc803a2a2dd2005acbb5d51b71a7d7-C9H17O2-0-2 + + + +formula: C9 H17 O2 + + + +free energy = -13697.297882450022 eV + +21 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/21.pdf}} + +\vspace{1cm} + + +ef9885d298317f560d763c1c9df88ea7-C9H17O2-1-1 + + + +formula: C9 H17 O2 + + + +free energy = -13692.483353819382 eV + +22 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/22.pdf}} + +\vspace{1cm} + + +ace47f1afdf09aea2d7a88313246cf5e-C16H19S1-0-2 + + + +formula: C16 H19 S1 + + + +free energy = -27725.461978143005 eV + +23 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/23.pdf}} + +\vspace{1cm} + + +b753e8d3829ebe4c1b93bf339690d319-C16H19S1-1-1 + + + +formula: C16 H19 S1 + + + +free energy = -27722.57399714871 eV + +24 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/24.pdf}} + +\vspace{1cm} + + +f70a294e2348dc611a45088494876955-C4H10-m1-2 + + + +formula: C4 H10 + + + +free energy = -4306.996405540511 eV + +25 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/25.pdf}} + +\vspace{1cm} + + +eea050c031d211549457abfc44b469a9-C4H10-0-1 + + + +formula: C4 H10 + + + +free energy = -4307.494049512899 eV + +26 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/26.pdf}} + +\vspace{1cm} + + +bff66d78cfd6b31ffe8f16b27ae69618-C4H10-1-2 + + + +formula: C4 H10 + + + +free energy = -4298.846498430801 eV + +27 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/27.pdf}} + +\vspace{1cm} + + +035975cc24e93e53983b067459690b02-C18H15S1-0-2 + + + +formula: C18 H15 S1 + + + +free energy = -29735.095680830127 eV + +28 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/28.pdf}} + +\vspace{1cm} + + +94be97269b03e361ba1b344f48f19e44-C18H15S1-1-1 + + + +formula: C18 H15 S1 + + + +free energy = -29732.16832442951 eV + +29 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/29.pdf}} + +\vspace{1cm} + + +03fa2887bf9301307bdf24d123f68795-C18H15S1-2-2 + + + +formula: C18 H15 S1 + + + +free energy = -29722.855017808004 eV + +30 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/30.pdf}} + +\vspace{1cm} + + +6abc9e860814179fef28aabbe09d1571-C1O2-0-1 + + + +formula: C1 O2 + + + +free energy = -5133.019132421511 eV + +31 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/31.pdf}} + +\vspace{1cm} + + +63a94c85aea3114c3e2baa7a790f2dcc-C4H9-m1-1 + + + +formula: C4 H9 + + + +free energy = -4291.406620223405 eV + +32 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/32.pdf}} + +\vspace{1cm} + + +53e9047861139aaf2a4fff70dc49d701-C4H9-0-2 + + + +formula: C4 H9 + + + +free energy = -4290.035016715747 eV + +33 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/33.pdf}} + +\vspace{1cm} + + +2f4051ef4b3969cbf0d7a51a3d57959e-C4H9-1-1 + + + +formula: C4 H9 + + + +free energy = -4284.999866720066 eV + +34 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/34.pdf}} + +\vspace{1cm} + + +c765bf785ca367e07df60e89c5fe5e8d-C23H26S1-m1-2 + + + +formula: C23 H26 S1 + + + +free energy = -35096.309034517726 eV + +35 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/35.pdf}} + +\vspace{1cm} + + +93d061fd43eaf14c5fc8c73be52da15b-C23H26S1-0-1 + + + +formula: C23 H26 S1 + + + +free energy = -35095.28371038775 eV + +36 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/36.pdf}} + +\vspace{1cm} + + +aa3de124b222759aaea1463f6143873b-C23H26S1-0-1 + + + +formula: C23 H26 S1 + + + +free energy = -35095.16063362286 eV + +37 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/37.pdf}} + +\vspace{1cm} + + +b1540153219ab9844a80bc3ef4d5b560-C23H26S1-1-2 + + + +formula: C23 H26 S1 + + + +free energy = -35090.75581420064 eV + +38 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/38.pdf}} + +\vspace{1cm} + + +4e5d4774df9d01e93db3763faa6e7914-C23H26S1-1-2 + + + +formula: C23 H26 S1 + + + +free energy = -35090.36948689221 eV + +39 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/39.pdf}} + +\vspace{1cm} + + +443639a41f47d07b41b9f1b4150e7e7b-C10H15O1-m1-1 + + + +formula: C10 H15 O1 + + + +free energy = -12656.20077055078 eV + +40 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/40.pdf}} + +\vspace{1cm} + + +3adeb22f2907b178f6b106fc59646ad1-C10H15O1-0-2 + + + +formula: C10 H15 O1 + + + +free energy = -12654.411933632726 eV + +41 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/41.pdf}} + +\vspace{1cm} + + +3222ddd6de9a68c13c9a14952aabf24e-C10H15O1-1-1 + + + +formula: C10 H15 O1 + + + +free energy = -12649.646675455047 eV + +42 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/42.pdf}} + +\vspace{1cm} + + +7365841bed8fe73e132c46960e8c23e4-H2O1-m1-2 + + + +formula: H2 O1 + + + +free energy = -2079.9357742987468 eV + +43 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/43.pdf}} + +\vspace{1cm} + + +aab0ea89ff9b4e27da78126a6c80cbf0-H2O1-0-1 + + + +formula: H2 O1 + + + +free energy = -2079.873783910513 eV + +44 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/44.pdf}} + +\vspace{1cm} + + +f157c4b8fe094772f3a425e5dfc57294-H2O1-1-2 + + + +formula: H2 O1 + + + +free energy = -2069.641064122109 eV + +45 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/45.pdf}} + +\vspace{1cm} + + +a9e891e561bce34cf4b49b6c7c2347c6-C6H11O2-m1-1 + + + +formula: C6 H11 O2 + + + +free energy = -10495.525058434632 eV + +46 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/46.pdf}} + +\vspace{1cm} + + +0701a0edad7058c8168456de1c92e8e0-C6H11O2-0-2 + + + +formula: C6 H11 O2 + + + +free energy = -10490.532211506848 eV + +47 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/47.pdf}} + +\vspace{1cm} + + +a7acbdb77305196bf789ae0c875d0f19-C6H5-m1-1 + + + +formula: C6 H5 + + + +free energy = -6301.668558148871 eV + +48 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/48.pdf}} + +\vspace{1cm} + + +c9636169ed9efe63dd613dad22c5b63f-C6H5-0-2 + + + +formula: C6 H5 + + + +free energy = -6298.918176108165 eV + +49 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/49.pdf}} + 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+ +\vspace{1cm} + + +9480763ced3710477010a038211b937f-C6H12O1-0-1 + + + +formula: C6 H12 O1 + + + +free energy = -8458.040606928937 eV + +101 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/101.pdf}} + +\vspace{1cm} + + +a07777285e002c40f6d2107272819986-C6H12O1-1-2 + + + +formula: C6 H12 O1 + + + +free energy = -8451.877481630954 eV + +102 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/102.pdf}} + +\vspace{1cm} + + +None + + + +formula: E1 + + + +free energy = 0.0 eV + +103 +\raisebox{-.5\height}{\includegraphics[scale=0.15]{mol_pictures/103.pdf}} + +\vspace{1cm} +\end{document} \ No newline at end of file diff --git a/euvl_phase1_test/worker_payload.json b/euvl_phase1_test/worker_payload.json new file mode 100644 index 0000000..88e4609 --- /dev/null +++ b/euvl_phase1_test/worker_payload.json @@ -0,0 +1 @@ +{"@module": "HiPRGen.reaction_filter_payloads", "@class": "WorkerPayload", "@version": null, "bucket_db_file": "./scratch/euvl_phase1_test/buckets.sqlite", "reaction_decision_tree": [[{"@module": "HiPRGen.reaction_questions", "@class": "is_redox_reaction", "@version": null}, [[{"@module": "HiPRGen.reaction_questions", "@class": "too_many_reactants_or_products", "@version": null}, {"@module": "HiPRGen.constants", "@class": "Terminal", "@version": null, "value": -1}], [{"@module": "HiPRGen.reaction_questions", "@class": "dcharge_too_large", "@version": null}, {"@module": "HiPRGen.constants", "@class": "Terminal", "@version": null, "value": -1}], [{"@module": "HiPRGen.reaction_questions", "@class": "reactant_and_product_not_isomorphic", "@version": null}, {"@module": "HiPRGen.constants", "@class": "Terminal", "@version": null, "value": -1}], [{"@module": "HiPRGen.reaction_questions", "@class": "add_electron_species", "@version": null}, {"@module": "HiPRGen.constants", "@class": "Terminal", "@version": null, "value": -1}], [{"@module": "HiPRGen.reaction_questions", "@class": "dG_above_threshold", "@version": null, "threshold": -Infinity, "free_energy_type": "free_energy", "constant_barrier": 0.0, "barrier_factor": 0}, {"@module": "HiPRGen.constants", "@class": "Terminal", "@version": null, "value": 1}], [{"@module": "HiPRGen.reaction_questions", "@class": "reaction_default_true", "@version": null}, {"@module": "HiPRGen.constants", "@class": "Terminal", "@version": null, "value": -1}]]], [{"@module": "HiPRGen.reaction_questions", "@class": "dG_below_threshold", "@version": null, "threshold": 0.0, "free_energy_type": "free_energy", "constant_barrier": 0.0}, {"@module": "HiPRGen.constants", "@class": "Terminal", "@version": null, "value": -1}], [{"@module": "HiPRGen.reaction_questions", "@class": "more_than_one_reactant", "@version": null}, [[{"@module": "HiPRGen.reaction_questions", "@class": "only_one_product", "@version": null}, {"@module": "HiPRGen.constants", "@class": "Terminal", "@version": null, "value": -1}], [{"@module": "HiPRGen.reaction_questions", "@class": 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"reaction_is_charge_separation", "@version": null}, {"@module": "HiPRGen.constants", "@class": "Terminal", "@version": null, "value": -1}], [{"@module": "HiPRGen.reaction_questions", "@class": "fragment_matching_found", "@version": null}, [[{"@module": "HiPRGen.reaction_questions", "@class": "single_reactant_double_product_ring_close", "@version": null}, {"@module": "HiPRGen.constants", "@class": "Terminal", "@version": null, "value": -1}], [{"@module": "HiPRGen.reaction_questions", "@class": "dG_above_threshold", "@version": null, "threshold": 0.0, "free_energy_type": "free_energy", "constant_barrier": 0.0, "barrier_factor": 0}, {"@module": "HiPRGen.constants", "@class": "Terminal", "@version": null, "value": 1}], [{"@module": "HiPRGen.reaction_questions", "@class": "reaction_default_true", "@version": null}, {"@module": "HiPRGen.constants", "@class": "Terminal", "@version": null, "value": -1}]]], [{"@module": "HiPRGen.reaction_questions", "@class": "reaction_default_true", "@version": null}, {"@module": "HiPRGen.constants", "@class": "Terminal", "@version": null, "value": -1}]]} \ No newline at end of file diff --git a/test.py b/test.py index 43dbf01..74b006b 100644 --- a/test.py +++ b/test.py @@ -28,7 +28,9 @@ default_reaction_decision_tree, co2_reaction_decision_tree, euvl_phase1_reaction_decision_tree, + euvl_phase1_reaction_logging_tree, euvl_phase2_reaction_decision_tree, + euvl_phase2_logging_tree ) from HiPRGen.mc_analysis import ( @@ -285,12 +287,14 @@ def li_test(): # the sink report PDF. tests_passed = True + print("Number of species:", network_loader.number_of_species) if network_loader.number_of_species == 190: print(bcolors.PASS + "li_test: correct number of species" + bcolors.ENDC) else: print(bcolors.FAIL + "li_test: correct number of species" + bcolors.ENDC) tests_passed = False + print("Number of reactions:", network_loader.number_of_reactions) if network_loader.number_of_reactions == 4921: print(bcolors.PASS + "li_test: correct number of reactions" + bcolors.ENDC) else: @@ -403,12 +407,14 @@ def mg_test(): species_report(network_loader, folder + "/species_report.tex") tests_passed = True + print("Number of species:", network_loader.number_of_species) if network_loader.number_of_species == 83: print(bcolors.PASS + "mg_test: correct number of species" + bcolors.ENDC) else: print(bcolors.FAIL + "mg_test: correct number of species" + bcolors.ENDC) tests_passed = False + print("Number of reactions:", network_loader.number_of_reactions) if network_loader.number_of_reactions == 788: print(bcolors.PASS + "mg_test: correct number of reactions" + bcolors.ENDC) else: @@ -619,7 +625,7 @@ def euvl_phase1_test(): folder + "/buckets.sqlite", euvl_phase1_reaction_decision_tree, params, - euvl_phase1_reaction_decision_tree, + euvl_phase1_reaction_decision_tree ) dumpfn(dispatcher_payload, folder + "/dispatcher_payload.json") @@ -681,14 +687,14 @@ def euvl_phase1_test(): tests_passed = True print("Number of species:", network_loader.number_of_species) - if network_loader.number_of_species == 103: + if network_loader.number_of_species == 104: print(bcolors.PASS + "euvl_phase_1_test: correct number of species" + bcolors.ENDC) else: print(bcolors.FAIL + "euvl_phase_1_test: correct number of species" + bcolors.ENDC) tests_passed = False print("Number of reactions:", network_loader.number_of_reactions) - if network_loader.number_of_reactions == 371: + if network_loader.number_of_reactions == 563: print(bcolors.PASS + "euvl_phase_1_test: correct number of reactions" + bcolors.ENDC) else: print(bcolors.FAIL + "euvl_phase_1_test: correct number of reactions" + bcolors.ENDC) @@ -699,7 +705,7 @@ def euvl_phase1_test(): def euvl_phase2_test(): - phase1_folder = "./scratch/euvl_phase1_test" + phase1_folder = "./euvl_phase1_test" folder = "./scratch/euvl_phase2_test" subprocess.run(["mkdir", folder]) @@ -739,7 +745,7 @@ def euvl_phase2_test(): folder + "/buckets.sqlite", euvl_phase2_reaction_decision_tree, params, - euvl_phase2_reaction_decision_tree, + euvl_phase2_logging_tree, ) dumpfn(dispatcher_payload, folder + "/dispatcher_payload.json") @@ -816,14 +822,14 @@ def euvl_phase2_test(): tests_passed = True print("Number of species:", network_loader.number_of_species) - if network_loader.number_of_species == 102: + if network_loader.number_of_species == 103: print(bcolors.PASS + "euvl_phase_2_test: correct number of species" + bcolors.ENDC) else: print(bcolors.FAIL + "euvl_phase_2_test: correct number of species" + bcolors.ENDC) tests_passed = False print("Number of reactions:", network_loader.number_of_reactions) - if network_loader.number_of_reactions == 4079: + if network_loader.number_of_reactions == 3912: print(bcolors.PASS + "euvl_phase_2_test: correct number of reactions" + bcolors.ENDC) else: print(bcolors.FAIL + "euvl_phase_2_test: correct number of reactions" + bcolors.ENDC) @@ -837,7 +843,7 @@ def euvl_phase2_test(): # li_test, # flicho_test, # co2_test, - euvl_phase1_test, + # euvl_phase1_test, euvl_phase2_test, ]