Icon

consensus_​docking2

Read LigandsNode 4Sanitize Moleculesusing ChEMBL pipelineNode 10Node 11Right-clickConfigureSelect location of PDB fileFix PDB File(topology, missing atoms, protonation)Remove all ligands from protein fileWrites PDB file for each ligandNode 30Node 31Node 32Node 34Node 35Node 36Node 37Node 39Node 40Node 41Node 42Node 45Node 46Node 47SDF Reader Row Filter Python Script Canonical SMILES Column Filter PDB File Choose Python Script Python Script Python Script List Files/Folders Table Rowto Variable String to Path(Variable) PDB Loader Path to String Chunk Loop Start OpenBabel Load LocalPDB Files Table Row ToVariable Loop Start Path to String(Variable) OpenBabel OpenBabel Molecule Type Cast PDB DescribeHeterogens Read LigandsNode 4Sanitize Moleculesusing ChEMBL pipelineNode 10Node 11Right-clickConfigureSelect location of PDB file Fix PDB File(topology, missing atoms, protonation)Remove all ligands from protein fileWrites PDB file for each ligandNode 30Node 31Node 32Node 34Node 35Node 36Node 37Node 39Node 40Node 41Node 42Node 45Node 46Node 47SDF Reader Row Filter Python Script Canonical SMILES Column Filter PDB File Choose Python Script Python Script Python Script List Files/Folders Table Rowto Variable String to Path(Variable) PDB Loader Path to String Chunk Loop Start OpenBabel Load LocalPDB Files Table Row ToVariable Loop Start Path to String(Variable) OpenBabel OpenBabel Molecule Type Cast PDB DescribeHeterogens

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: ana20
Created at: 2021-10-06
On NodePit since: 2022-02-06
Last update: 2024-11-21
Created with KNIME version: v4.3.4

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

Try NodePit Runner!