diff --git a/src/DockQ/DockQ.py b/src/DockQ/DockQ.py index a11e91b..be3b4c8 100755 --- a/src/DockQ/DockQ.py +++ b/src/DockQ/DockQ.py @@ -53,13 +53,6 @@ def parse_args(): parser.add_argument( "--verbose", "-v", default=False, action="store_true", help="talk a lot!" ) - parser.add_argument( - "--use_CA", - "-ca", - default=False, - action="store_true", - help="use CA instead of backbone", - ) parser.add_argument( "--no_align", default=False, @@ -328,11 +321,10 @@ def calc_DockQ( sample_chains, ref_chains, alignments, - use_CA_only=False, capri_peptide=False, low_memory=False, ): - atom_for_sup = ("CA", "C", "N", "O", "P") if not use_CA_only else ("CA", "P") + atom_for_sup = ("CA", "C", "N", "O", "P") fnat_threshold = 4.0 if capri_peptide else 5.0 interface_threshold = 8.0 if capri_peptide else 10.0 clash_threshold = 2.0 @@ -685,7 +677,6 @@ def run_on_chains( model_chains, native_chains, no_align=False, - use_CA_only=False, capri_peptide=False, low_memory=False, ): @@ -704,7 +695,6 @@ def run_on_chains( model_chains, native_chains, alignments=tuple(alignments), - use_CA_only=use_CA_only, capri_peptide=capri_peptide, low_memory=False, ) @@ -716,7 +706,6 @@ def run_on_all_native_interfaces( native_structure, chain_map={"A": "A", "B": "B"}, no_align=False, - use_CA_only=False, capri_peptide=False, low_memory=False, ): @@ -740,7 +729,6 @@ def run_on_all_native_interfaces( model_chains, native_chains, no_align=no_align, - use_CA_only=use_CA_only, capri_peptide=capri_peptide, low_memory=False, ) @@ -976,7 +964,6 @@ def main(): native_structure, chain_map, args.no_align, - args.use_CA, args.capri_peptide, low_memory, ) @@ -1012,7 +999,6 @@ def main(): native_structure, best_mapping, args.no_align, - args.use_CA, args.capri_peptide, low_memory=False, )