From bb65027ba7a94d2d4a8ea40cc53bd97504fe3345 Mon Sep 17 00:00:00 2001 From: Vladas Oleinikovas Date: Wed, 5 Apr 2023 19:23:17 +0200 Subject: [PATCH] Update assignSubstructureFilters.py (#6270) importable package from another directory --- Contrib/NIBRSubstructureFilters/assignSubstructureFilters.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/Contrib/NIBRSubstructureFilters/assignSubstructureFilters.py b/Contrib/NIBRSubstructureFilters/assignSubstructureFilters.py index 1b46776c0..76c1fc379 100644 --- a/Contrib/NIBRSubstructureFilters/assignSubstructureFilters.py +++ b/Contrib/NIBRSubstructureFilters/assignSubstructureFilters.py @@ -8,13 +8,14 @@ import sys from rdkit import Chem from rdkit.Chem import FilterCatalog from rdkit.Chem import rdMolDescriptors +from rdkit.Chem import RDConfig FilterMatch = namedtuple('FilterMatch', ('SubstructureMatches', 'Min_N_O_filter', 'Frac_N_O', 'Covalent', 'SpecialMol', 'SeverityScore')) # Build the filter catalog using the RDKit filterCatalog module def buildFilterCatalog(): - inhousefilter = pd.read_csv('SubstructureFilter_HitTriaging_wPubChemExamples.csv') + inhousefilter = pd.read_csv(f'{RDConfig.RDContribDir}/NIBRSubstructureFilters/SubstructureFilter_HitTriaging_wPubChemExamples.csv') inhouseFiltersCat = FilterCatalog.FilterCatalog() for i in range(inhousefilter.shape[0]): mincount=1