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Items tagged with "pains" (3)

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Workflows (3)
Original Uploader

Workflow RDKit-pains (3)

Created: 07/02/11 @ 02:05:36 | Last updated: 08/08/11 @ 11:11:40

Credits: User sauberns

Attributions: Workflow Indigo-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, and check the related workflow Indigo-pains. Implementation of the PAINS filters[1] using the RDKit (1.0.0.0000763) nodes in KNIME (2.3.1). 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. T...

Rating: 0.0 / 5 (0 ratings) | Versions: 3 | Reviews: 0 | Comments: 1 | Citations: 0

Viewed: 236 times | Downloaded: 90 times

Tags (7):

Original Uploader

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...

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 1 | Citations: 0

Viewed: 161 times | Downloaded: 94 times

Tags (7):

Original Uploader

Workflow RDKit-pains-parallel (1)

Created: 13/10/11 @ 02:33:12 | Last updated: 10/08/12 @ 04:56:57

Credits: User sauberns

Attributions: Workflow RDKit-pains

License: Creative Commons Attribution 3.0 Unported License

Thumb
 If you like this workflow, please reference our paper doi:10.1002/minf.201100076, and check the related workflow Indigo-pains. Implementation of the PAINS filters[1] using the RDKit (2.0.0.1088) nodes in KNIME (2.5.0). Parallel processing nodes added to take advantage of mutil-core processors. 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 ...

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 43 times | Downloaded: 15 times

Tags (7):

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