diff --git a/meeko/molecule_pdbqt.py b/meeko/molecule_pdbqt.py index 548448b7..0968bfab 100644 --- a/meeko/molecule_pdbqt.py +++ b/meeko/molecule_pdbqt.py @@ -129,7 +129,7 @@ def _read_ligand_pdbqt_file(pdbqt_string, poses_to_read=-1, energy_range=-1, is_ xyz = np.array([line[30:38].strip(), line[38:46].strip(), line[46:54].strip()], dtype=float) try: # PDBQT files from dry.py script are stripped from their partial charges. sigh... - partial_charges = float(line[71:77].strip()) + partial_charges = float(line[70:76].strip()) except: partial_charges = 0.0 atom_type = line[77:-1].strip()