From a870acc6c9f65d319710d2ed05302b6543e135cb Mon Sep 17 00:00:00 2001 From: csecker Date: Sun, 1 Feb 2026 21:39:01 +0100 Subject: [PATCH] Fixed plapt_cli.py to correctly apply score_candidates and predict_affinity --- plapt_cli.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/plapt_cli.py b/plapt_cli.py index 3f19acf..d9645e6 100644 --- a/plapt_cli.py +++ b/plapt_cli.py @@ -36,7 +36,10 @@ def main(): args = parser.parse_args() plapt = Plapt() - results = plapt.predict_affinity(args.target[0], args.smiles) + if len(args.target) == len(args.smiles): + results = plapt.predict_affinity(args.target, args.smiles) + else: + results = plapt.score_candidates(args.target, args.smiles) args.output, output_format = determine_format_and_update_filename(args.output, args.format)