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3.1_​DruglikeFilter

Physicochemical Property Filtering PAINS Filtering Load dataSMILESSlogP, AMWHBA, HBDRule basedfiltering3051/5415 passedPAINS filterPAINS queriesSMARTSApply PAINS2800 passed251 failed CSV Reader Molecule Type Cast RDKit DescriptorCalculation Rule-basedRow Filter RDKit MoleculeCatalog Filter RDKit To Molecule CSV Reader Molecule Type Cast RDKit MoleculeSubstructure Filter Physicochemical Property Filtering PAINS Filtering Load dataSMILESSlogP, AMWHBA, HBDRule basedfiltering3051/5415 passedPAINS filterPAINS queriesSMARTSApply PAINS2800 passed251 failed CSV Reader Molecule Type Cast RDKit DescriptorCalculation Rule-basedRow Filter RDKit MoleculeCatalog Filter RDKit To Molecule CSV Reader Molecule Type Cast RDKit MoleculeSubstructure Filter

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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Created by: a1034818
Created at: 2022-08-14
On NodePit since: 2022-10-12
Last update: 2024-04-23
Created with KNIME version: v4.6.1

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