rdkit/Data/Pains/README.md

Original data source:

Saubern, S., Guha, R. & Baell, J. B. KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries. Mol. Inform. 30, 847–850 (2011).

The paper: http://onlinelibrary.wiley.com/doi/10.1002/minf.201100076/full The workflow: http://www.myexperiment.org/workflows/1841.html

Modifications

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.