From 62c98e36c4f355f4d87eab9eab2b50081f70da63 Mon Sep 17 00:00:00 2001 From: son-ha-264 Date: Wed, 2 Nov 2022 10:30:39 +0100 Subject: [PATCH] Fixed a bug in Standardize script --- scikit_mol/standardizer.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/scikit_mol/standardizer.py b/scikit_mol/standardizer.py index b08e4bd..7dc9f32 100644 --- a/scikit_mol/standardizer.py +++ b/scikit_mol/standardizer.py @@ -29,6 +29,8 @@ def transform(self, X): if self.neutralize: uncharger = rdMolStandardize.Uncharger() uncharged_parent_clean_mol = uncharger.uncharge(parent_clean_mol) + else: + uncharged_parent_clean_mol = parent_clean_mol # Add to final list arr.append(uncharged_parent_clean_mol)