diff --git a/run_pretrained_openfold.py b/run_pretrained_openfold.py index cf7a4ac..6ba7027 100644 --- a/run_pretrained_openfold.py +++ b/run_pretrained_openfold.py @@ -130,6 +130,9 @@ def prep_output(out, batch, feature_dict, feature_processor, args): plddt[..., None], residue_constants.atom_type_num, axis=-1 ) + if(args.subtract_plddt): + plddt_b_factors = 100 - plddt_b_factors + # Prep protein metadata template_domain_names = [] template_chain_index = None @@ -563,6 +566,11 @@ if __name__ == "__main__": Significantly improves runtime at the cost of lengthy 'compilation.' Useful for large batch jobs.""" ) + parser.add_argument( + "--subtract_plddt", action="store_true", default=False, + help=""""Whether to output (100 - pLDDT) in the B-factor column instead + of the pLDDT itself""" + ) add_data_args(parser) args = parser.parse_args()