diff --git a/meeko/cli/mk_prepare_receptor.py b/meeko/cli/mk_prepare_receptor.py index 90e7f39d..a3373a81 100755 --- a/meeko/cli/mk_prepare_receptor.py +++ b/meeko/cli/mk_prepare_receptor.py @@ -442,6 +442,7 @@ def main(): sys.exit(2) delete_bad_res = args.allow_bad_res or args.delete_bad_res + if args.wanted_altloc is None: wanted_altloc = None else: @@ -614,11 +615,14 @@ def main(): print("Error: --delete_bad_res_from_box_radius requires --box_center/--box_size or --box_enveloping.", file=sys.stderr) sys.exit(2) - if args.box_center: - box_center = args.box_center - box_size = args.box_size - else: - box_center, box_size = getBoxFromFile(args.box_enveloping, args.padding) + if args.box_center: + box_center = args.box_center + box_size = args.box_size + elif args.box_enveloping: + box_center, box_size = getBoxFromFile(args.box_enveloping, args.padding) + else: + box_center = None + box_size = None # initialize MoleculePreparation with config mk_prep = MoleculePreparation.from_config(mk_config)