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Update assignSubstructureFilters.py (#6270)

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importable package from another directory
This commit is contained in:
Vladas Oleinikovas
2023-04-05 19:23:17 +02:00
committed by GitHub
parent b6e38a6655
commit bb65027ba7
1 changed files with 2 additions and 1 deletions
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Contrib/NIBRSubstructureFilters/assignSubstructureFilters.py
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@@ -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