Isomers Generator

Isomers Generator is a python program for generate all the possible molecules starting from the molecular formula. The porpouse of this open source program is not to provide a optimatize tool but a frindly tool to work and generate all the possibile molecules.

Installation

This program used a python3 interface, to run this code you must install on your machine this list of packages:

• matplotlib
• networkx
• itertools
• random

The program is inside the functions.py file, inside this file there are some file that can you help to visualize the molecules and show the properties of those.

Usage

Main code:

import networkx as nx
from IG_lib import isomers_generator

n_H = 1 # the number (int) of hydrogen atoms
n_C = 1 # the number (int) of carbon atoms
n_N = 1 # the number (int) of nitrogen atoms
n_O = 1 # the number (int) of oxygen atoms

tree = isomers_generator(n_H,n_C,n_N,n_O) # tree is a tree in which each node are a molecule in the process of creation, the leaf are the all possibile molecules generated

Other functions:

Function that print the tree.

from IG_lib import tree_image

tree_image(tree)

Function that print one molecule from the tree:

from IG_lib import mol_graph_image

i = 4 # the i-node of the tree
g = tree.nodes[i]['graph']
mol_graph_image(g)

Function that print all the info of the atoms in the molecule:

from IG_lib import atoms_property

atoms_property(g)

Documentation

• Isomers Generator

Todo

• Find the most stable structures with emirical methods (filter)
• Show radicals and lone pairs in the image

Contributing

Pull requests are welcome. For major changes, please open an issue first to discuss what you would like to change.

Acknowledgments

This project has received funding within the European Union’s Horizon 2020 research and innovation programme from the Marie Sklodowska-Curie for the project ”Astro-Chemical Origins” (ACO), grant agreement No 811312.