diff --git a/molSimplify/Scripts/generator.py b/molSimplify/Scripts/generator.py index 6429892f..d9290f01 100644 --- a/molSimplify/Scripts/generator.py +++ b/molSimplify/Scripts/generator.py @@ -236,7 +236,7 @@ def startgen(argv, flag, gui, inputfile_str=None, write_files=True): print(('adding ' + str(args.ligadd) + ' to ligand database with name ' + args.ligname + ' and connection atom(s) ' + str(args.ligcon))) addtoldb(smimol=args.ligadd, sminame=args.ligname, smident=len(args.ligcon), - smicat=str(args.ligcon).strip('[]'), smigrps="custom", smictg="custom", ffopt=args.ligffopt) + smicat=str(args.ligcon).strip('[]'), smigrps="custom", smictg="custom", ffopt=args.ligffopt, overwrite=args.overwrite) # normal structure generation or transition state building else: