rdkit/Data/Pains

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.