From 83c26ca7755bc763b84bc98c8fb7bffc9cb94483 Mon Sep 17 00:00:00 2001 From: koh Date: Mon, 20 Nov 2023 14:42:11 +0900 Subject: [PATCH] use pd.concat() --- moses/metrics/utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/moses/metrics/utils.py b/moses/metrics/utils.py index a821b94..2791ee8 100644 --- a/moses/metrics/utils.py +++ b/moses/metrics/utils.py @@ -21,7 +21,7 @@ _pains = pd.read_csv(os.path.join(_base_dir, 'wehi_pains.csv'), names=['smarts', 'names']) _filters = [Chem.MolFromSmarts(x) for x in - _mcf.append(_pains, sort=True)['smarts'].values] + pd.concat([_mcf, _pains], sort=True)['smarts'].values] def canonic_smiles(smiles_or_mol):