Icon

Database preparation 1-2

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]LimitsID Field choiceDescriptor generationMWInteger filtersNeutralize and desaltPrefixed unique IDs[configurable]Salt listNot aromatic onlyMerge DataMerge DataMinimum ring sizeRotatable bondsMaximum sizeInteger filtersFiltered setCompounds filtered out%file%Prepared structuresVendor SDstructure file 1 formTable Creator Extract Properties Row Filter Table Viewer Concatenate (Optionalin) (deprecated) Concatenate (Optionalin) (deprecated) Table Viewer Table Viewer Molecule Writer(from MAE) SDF Reader Molecule-to-MAE LigPrep 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]LimitsID Field choiceDescriptor generationMWInteger filtersNeutralize and desaltPrefixed unique IDs[configurable]Salt listNot aromatic onlyMerge DataMerge DataMinimum ring sizeRotatable bondsMaximum sizeInteger filtersFiltered setCompounds filtered out%file%Prepared structuresVendor SDstructure file 1 formTable Creator Extract Properties Row Filter Table Viewer Concatenate (Optionalin) (deprecated) Concatenate (Optionalin) (deprecated) Table Viewer Table Viewer Molecule Writer(from MAE) SDF Reader Molecule-to-MAE LigPrep

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: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
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!