From 6ba6cd9e56eeeb1db976dc76ab71b7d82b8f4416 Mon Sep 17 00:00:00 2001 From: Waztom Date: Wed, 22 Jul 2020 15:11:36 +0100 Subject: [PATCH] Set van der Waals radius scale --- src/python/pipelines/xchem/xcos.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/python/pipelines/xchem/xcos.py b/src/python/pipelines/xchem/xcos.py index 6d82fba..3860e20 100644 --- a/src/python/pipelines/xchem/xcos.py +++ b/src/python/pipelines/xchem/xcos.py @@ -275,7 +275,8 @@ def getReverseScores(clustered_df, mols, frags, no_clustered_feats, rad_threshol # NB reverse SuCOS scoring fm_score = getFeatureMapScore(bit, frag_mol) fm_score = np.clip(fm_score, 0, 1) - protrude_dist = rdShapeHelpers.ShapeProtrudeDist(bit, frag_mol, allowReordering=False) + # Change van der Waals radius scale for stricter overlay + protrude_dist = rdShapeHelpers.ShapeProtrudeDist(bit, frag_mol, allowReordering=False, vdwScale=0.2) protrude_dist = np.clip(protrude_dist, 0, 1) reverse_SuCOS_score = 0.5 * fm_score + 0.5 * (1 - protrude_dist)