From f9932ffbda8e4bb0bdd685bf1d053eac78f0df9a Mon Sep 17 00:00:00 2001 From: David Cosgrove Date: Tue, 3 Jan 2023 05:47:01 +0000 Subject: [PATCH] Add info about mergeHs to README. (#5910) Co-authored-by: David Cosgrove --- Data/Pains/README.md | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/Data/Pains/README.md b/Data/Pains/README.md index ecc71cb9c..3ab9c81f4 100644 --- a/Data/Pains/README.md +++ b/Data/Pains/README.md @@ -10,3 +10,8 @@ Cheminformatics Libraries. Mol. Inform. 30, 847–850 (2011). Many of the individual SMARTS definitions have been edited in order to get them working properly with the RDKit. +Note that these SMARTS contain explicit hydrogen atoms, so are best +used with merged H queries, such as with the mergeHs=True option in +MolFromSmarts. See Greg's blogpost +http://rdkit.blogspot.com/2015/08/curating-pains-filters.html for more +information.