diff --git a/software/rosetta_ddG_pipeline/mp_prepare.py b/software/rosetta_ddG_pipeline/mp_prepare.py index 402fda7..eb76682 100644 --- a/software/rosetta_ddG_pipeline/mp_prepare.py +++ b/software/rosetta_ddG_pipeline/mp_prepare.py @@ -149,8 +149,15 @@ def superpose_struc(bio_ref_struc_raw, bio_target_struc_raw, ref_align_atoms, def superpose_MMLigner(target_pdb, target_chain, reference_pdb, reference_chain, output_pdb, exec_dir = ''): + # make clean version of reference file" + reference_pdb_cleaned = os.path.join(os.path.dirname(reference_pdb), 'ref_cleaned.pdb') + with open(reference_pdb, 'r') as fp, open(reference_pdb_cleaned, 'w') as fp2: + for line in fp: + if line.startswith('ATOM'): + fp2.write(line) + exect_mmlinger = (f"{rosetta_paths.MMLigner_exec} " - f"{reference_pdb}:{reference_chain} " + f"{reference_pdb_cleaned}:{reference_chain} " f"{target_pdb}:{target_chain} " "--superpose" "")