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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

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On NodePit since: 2020-08-12
Last update: 2024-12-17
Created with KNIME version: v4.3.2
Tags: Real WorldCanvasDatabasePreparationFilteringDescriptorsDesalt

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