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WCAIR_​01_​Reaction_​Enumeration

WCAIR training workflow 01: Reaction Enumeration

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Double click the node below to choosewhich SDF file you want to use assource of your reagents.NOTE: the SDF file must contain allreagents you want to use in thefollowing nodes. Performs the reactionspecified as a SMARTSbetween the two reagentcataloguesDouble-click to configureSplits the catalogin carboxylic acidsand aminesFilters the tablewith the productsusing several differentcriteriaDouble-click to configureReturns a table witheach unique reagentto acquireSearches the ChEMBLdatabase and returnsIDs and structures ifthere is a matchDouble click to configure React Split CompoundCatalogue Filter Choose SDF to open Which ones to buy ChEMBL SimilarityStructure Search Double click the node below to choosewhich SDF file you want to use assource of your reagents.NOTE: the SDF file must contain allreagents you want to use in thefollowing nodes. Performs the reactionspecified as a SMARTSbetween the two reagentcataloguesDouble-click to configureSplits the catalogin carboxylic acidsand aminesFilters the tablewith the productsusing several differentcriteriaDouble-click to configureReturns a table witheach unique reagentto acquireSearches the ChEMBLdatabase and returnsIDs and structures ifthere is a matchDouble click to configure React Split CompoundCatalogue Filter Choose SDF to open Which ones to buy ChEMBL SimilarityStructure Search

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Created by: CGraebin001
Created at: 2022-09-14
On NodePit since: 2024-11-26
Last update: 2024-11-27
Created with KNIME version: v4.6.3
Tags: Reaction EnumerationMedicinal Chemistry

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