Icon

Database preparation 1-3

Vendor database preparation

Label compounds from a single vendor. Prepare and filter compounds by various criteria.
Based on: Clark, D.E.; Higgs, C.; Wren, S.P.; Dyke, H.J.; Wong, M.; Norman, D.; Lockey, P.M.; Roach, A.G. J. Med. Chem., 2004, 47, 3962.

[Requires: Canvas] [Keywords: database, preparation, filtering, descriptors, desalt]

Vendor database preparation:Label compounds from a single vendor. Prepare and filter compounds by various criteria.Based on: Clark, D.E.; Higgs, C.; Wren, S.P.; Dyke, H.J.; Wong, M.; Norman, D.; Lockey, P.M.; Roach, A.G. J. Med. Chem., 2004, 47, 3962.[Requires: Canvas] [Keywords: database, preparation, filtering, descriptors, desalt]LimitsHann rulesAtom limitsInspect rejected structuresList of filtersSelect and hilite the filters you don't want to use.Surviving structuresInteger filtersSalt listNeutralize and desaltID Field choiceand unique IDsFilteringVendor SD 1 formDisabled2169Table Creator Table Creator Table Creator Table Viewer Table Viewer Molecule Writer(from MAE) Row Filter Table Viewer Extract Properties Prefix SDF Reader Molecule-to-MAE LigPrep Config Testing Vendor database preparation:Label compounds from a single vendor. Prepare and filter compounds by various criteria.Based on: Clark, D.E.; Higgs, C.; Wren, S.P.; Dyke, H.J.; Wong, M.; Norman, D.; Lockey, P.M.; Roach, A.G. J. Med. Chem., 2004, 47, 3962.[Requires: Canvas] [Keywords: database, preparation, filtering, descriptors, desalt]LimitsHann rulesAtom limitsInspect rejected structuresList of filtersSelect and hilite the filters you don't want to use.Surviving structuresInteger filtersSalt listNeutralize and desaltID Field choice and unique IDsFilteringVendor SD 1 form Disabled2169Table Creator Table Creator Table Creator Table Viewer Table Viewer Molecule Writer(from MAE) Row Filter Table Viewer Extract Properties Prefix SDF Reader Molecule-to-MAE LigPrep Config Testing

Nodes

Extensions

Links

Download

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

Download Workflow
On NodePit since: 2020-08-12
Last update: 2024-11-18
Created with KNIME version: v4.3.2
Tags: Real WorldCanvasDatabasePreparationFilteringDescriptorsDesalt

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

Try NodePit Runner!