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Workflow Indigo-pains (1)

Created: 07/06/11 @ 00:39:29 | Last updated: 08/08/11 @ 11:08:04

Credits: User sauberns

Attributions: Workflow RDKit-pains

License: Creative Commons Attribution 3.0 Unported License

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If you like this workflow, please reference our paper doi:10.1002/minf.201100076. Implementation of the PAINS filters[1] using the Indigo (1.0.0.0000951) nodes in KNIME (2.3.4). Original PAINS filters were published in SLN format. This workflow contains the SMARTS form of the filters published by the Guha group[2]. Also distributed with a 10k reference structure set from WEHI[1] which is used by default as input if no other file is chosen. The Indigo nodes require installation of the...

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