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1 2 3 4 5 6 7 8 9 10 11 | # 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.
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