Icon

RDKIT-pains-parallel

Based on simple sub-structure workflow by James Davidson

Modified to use SD file as input, and PAINS strings in SMARTS format from

Rajarshi Guha. "PAINS Substructure Filters as SMARTS. 2010-11-14." http://blog.rguha.net/?p=850. Accessed: 2010-11-14. (Archived by WebCite® at http://www.webcitation.org/5uF4wHEpB)

Top half: various ways to input structures Bottom half: input of PAINS query strings(updated from rdkit.org 20150826)Node 2manual entryNode 5Node 7Node 11Node 12Node 13Node 14read PAINS fileclean upclean upread smiles fileget structureswrite PAINSremove duplicatesView resultsfilter PAINSNode 30write goodNode 32Node 33Node 36Node 39Node 40read SD fileclean upRDKit SubstructureFilter Table Creator Molecule Type Cast RDKit From Molecule JPython Function Joiner Column Rename Column Filter File Reader String Replacer String Replacer File Reader Database Reader CSV Writer GroupBy Interactive Table ReferenceRow Filter Column Filter CSV Writer ParallelChunk Start Parallel Chunk End Loop End Chunk Loop Start Table Rowto Variable SDF Reader Column Resorter Top half: various ways to input structures Bottom half: input of PAINS query strings(updated from rdkit.org 20150826)Node 2manual entryNode 5Node 7Node 11Node 12Node 13Node 14read PAINS fileclean upclean upread smiles fileget structureswrite PAINSremove duplicatesView resultsfilter PAINSNode 30write goodNode 32Node 33Node 36Node 39Node 40read SD fileclean upRDKit SubstructureFilter Table Creator Molecule Type Cast RDKit From Molecule JPython Function Joiner Column Rename Column Filter File Reader String Replacer String Replacer File Reader Database Reader CSV Writer GroupBy Interactive Table ReferenceRow Filter Column Filter CSV Writer ParallelChunk Start Parallel Chunk End Loop End Chunk Loop Start Table Rowto Variable SDF Reader Column Resorter

Nodes

Extensions

Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
Created by: sauberns
On NodePit since: 2019-06-17
Last update: 2024-04-19
Created with KNIME version: v3.0.1.0049657
NodePit Exclusive Only available on NodePit

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!