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Database preparation 1-2

Workflow

Label compounds from a single vendor. Prepare and filter compounds by various criteria.
[Verson: 4.4 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.[Verson: 4.4Requires: CanvasKeywords: database, preparation, filtering, descriptors, desalt]LimitsID Field choice Descriptor generationMWInteger filtersPrefixed unique IDs[configurable]Salt listNeutralize and desaltNot 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(Optional in) Concatenate(Optional in) 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.[Verson: 4.4Requires: CanvasKeywords: database, preparation, filtering, descriptors, desalt]LimitsID Field choiceDescriptor generationMWInteger filtersPrefixed unique IDs[configurable]Salt listNeutralize and desaltNot 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(Optional in) Concatenate(Optional in) Table Viewer Table Viewer Molecule Writer(from MAE) SDF Reader Molecule-to-MAE LigPrep

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Nodes

Database preparation 1-2 consists of the following 91 nodes(s):

Plugins

Database preparation 1-2 contains nodes provided by the following 7 plugin(s):