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da60d20aca
* Correct typo in thiophene_E pattern, !H0,!H1 is "always true" should be !H0!H1 * Errors in ring closure translation from original SLN. * Make queries agnostic to aromaticity model. * Redundant recursive SMARTS * More queries that benefit from optional aromaticity. * Update the (.in) files from previous commit. * Update thiaz_ene_A inline with CSV file.
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.