From 9e2a7b480f671dbf1a9f0d3f69e1555db8e6ec6e Mon Sep 17 00:00:00 2001 From: diogom Date: Fri, 3 May 2024 15:26:37 -0700 Subject: [PATCH] fix pdbqt charge parsing in molecule_pdbqt.py --- meeko/molecule_pdbqt.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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()