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| .. | 03-May-2022 | - | ||||
| test_data/ | H | 03-May-2022 | - | 10,039 | 10,022 | |
| README.md | H A D | 24-Aug-2021 | 484 | 13 | 9 | |
| wehi_pains.csv | H A D | 24-Aug-2021 | 61.4 KiB | 481 | 480 |
README.md
1# Original data source: 2Saubern, S., Guha, R. & Baell, J. B. KNIME Workflow to Assess PAINS 3Filters in SMARTS Format. Comparison of RDKit and Indigo 4Cheminformatics Libraries. Mol. Inform. 30, 847–850 (2011). 5 6 The paper: http://onlinelibrary.wiley.com/doi/10.1002/minf.201100076/full 7 The workflow: http://www.myexperiment.org/workflows/1841.html 8 9# Modifications 10Many of the individual SMARTS definitions have been edited in order to 11get them working properly with the RDKit. 12 13