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R group enumeration

Library enumeration

Create libraries by substituting one or several attachments on a core structure with fragments from reagent compounds. Unique identifiers are assigned to each new compound.

[Requires: Maestro]

Library enumeration:Create libraries by substituting one or several attachments on a core structure with fragments from reagent compounds. Uniqueidentifiers are assigned to each new compound.[Requires: Maestro]Inspect the productsas a matrix2D viewInspect the corer_group_enumerateProduct libraryAssign a unique number to the enumerated compoundsInitialization Library generated2D viewInspect the reagentsCore moleculeReagent 1Reagent 2Add more Reagent preparation branches for more attachment pointsReagent 1 r_group_creator.py2D viewManual attachment point selection(Nitrogen and Oxygen)CoreReagentsTitle r_group_creator.pyTitleReagentsTitler_group_enumerateReference compound ReagentsManual attachment point (Nitrogen) selectionTitleCore r_group_creator.pyTitle%file%%file%Table Viewer MAE-to-Smiles Table Viewer ChemistryExternal Tool Table Viewer Numbering Table Creator Table Writer Molecule Writer(from MAE) MAE-to-Smiles Table Viewer Rendering Molecule Reader(to MAE) Molecule Reader(to MAE) Molecule Reader(to MAE) Molecule Reader(to MAE) ChemistryExternal Tool MAE-to-Smiles KNIME-MaestroConnector RowID RowID Extract Properties ChemistryExternal Tool Extract Properties RowID Extract Properties Ungroup MAE ChemistryExternal Tool Molecule Reader(to MAE) Table Row to Variable(deprecated) Column Rename RowID KNIME-MaestroConnector Extract Properties RowID ChemistryExternal Tool Extract Properties Ungroup MAE Ungroup MAE Cell Splitter Molecule Writer(from MAE) CSV Writer Test in batch Library enumeration:Create libraries by substituting one or several attachments on a core structure with fragments from reagent compounds. Uniqueidentifiers are assigned to each new compound.[Requires: Maestro]Inspect the productsas a matrix2D viewInspect the corer_group_enumerateProduct libraryAssign a unique number to the enumerated compoundsInitialization Library generated2D viewInspect the reagentsCore moleculeReagent 1Reagent 2Add more Reagent preparation branches for more attachment pointsReagent 1 r_group_creator.py2D viewManual attachment point selection(Nitrogen and Oxygen)CoreReagentsTitle r_group_creator.pyTitleReagentsTitler_group_enumerateReference compound ReagentsManual attachment point (Nitrogen) selectionTitleCore r_group_creator.pyTitle%file%%file%Table Viewer MAE-to-Smiles Table Viewer ChemistryExternal Tool Table Viewer Numbering Table Creator Table Writer Molecule Writer(from MAE) MAE-to-Smiles Table Viewer Rendering Molecule Reader(to MAE) Molecule Reader(to MAE) Molecule Reader(to MAE) Molecule Reader(to MAE) ChemistryExternal Tool MAE-to-Smiles KNIME-MaestroConnector RowID RowID Extract Properties ChemistryExternal Tool Extract Properties RowID Extract Properties Ungroup MAE ChemistryExternal Tool Molecule Reader(to MAE) Table Row to Variable(deprecated) Column Rename RowID KNIME-MaestroConnector Extract Properties RowID ChemistryExternal Tool Extract Properties Ungroup MAE Ungroup MAE Cell Splitter Molecule Writer(from MAE) CSV Writer Test in batch

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

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Created by: bhola
Created at: 2018-12-11
On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: Library DesignMaestro

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