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Reactions_​with_​RDKit_​Hub_​after4.3

Reactions with RDKit

This workflow demonstrates the one and two component reaction nodes from the RDKit community extension. This worklfow demonstrates the functionality of the One and Two Component Reaction nodes from the RDKit extension. The One Component reaction is using one reactant, the Two Component reaction is using two reactants. The reaction is given as RXN.

This workflow version is indended for users on KNIME version 4.3 and younger. It uses the Molecular Sketcher component that is based on the Molecule Widget node to draw the reaction.

Do a "reverse reaction" on themolecules Split for the resulting amines and acids andfilter each for duplicates Second reaction with eachamide and acid fraction Check if the reaction product is in the original data set and indicate the result in a separate column This worklfow demonstrates the functionality of the One and Two Component Reaction nodes from the RDKit extension. The One Component reaction is using one reactant, theTwo Component reaction is using two reactants. The reaction is given as RXN. Note: As of December 2020 the MarvinSketch will not be freely available anymore. This workflow version is meant users without ChemAxon license operating on KNIME version 4.3and later.The input data has been taken from the supplementary of this open access publication: https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.9b01658 fragment moleculeCompound analogues from publicationacidsaminesdraw reaction 1draw reaction 2 RDKit Canon SMILES RDKit One ComponentReaction Row Splitter RDKit Two ComponentReaction RDKit From Molecule File Reader Reference RowSplitter DuplicateRow Filter RDKit Canon SMILES DuplicateRow Filter DuplicateRow Filter RDKit DescriptorCalculation ConstantValue Column ConstantValue Column Concatenate Column Resorter Visualize molecularproperties Renderer to Image Molecular Sketcher Molecular Sketcher Do a "reverse reaction" on themolecules Split for the resulting amines and acids andfilter each for duplicates Second reaction with eachamide and acid fraction Check if the reaction product is in the original data set and indicate the result in a separate column This worklfow demonstrates the functionality of the One and Two Component Reaction nodes from the RDKit extension. The One Component reaction is using one reactant, theTwo Component reaction is using two reactants. The reaction is given as RXN. Note: As of December 2020 the MarvinSketch will not be freely available anymore. This workflow version is meant users without ChemAxon license operating on KNIME version 4.3and later.The input data has been taken from the supplementary of this open access publication: https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.9b01658 fragment moleculeCompound analogues from publicationacidsaminesdraw reaction 1draw reaction 2 RDKit Canon SMILES RDKit One ComponentReaction Row Splitter RDKit Two ComponentReaction RDKit From Molecule File Reader Reference RowSplitter DuplicateRow Filter RDKit Canon SMILES DuplicateRow Filter DuplicateRow Filter RDKit DescriptorCalculation ConstantValue Column ConstantValue Column Concatenate Column Resorter Visualize molecularproperties Renderer to Image Molecular Sketcher Molecular Sketcher

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

Download Workflow
Created by: alice.krebs
Created at: 2020-11-13
On NodePit since: 2021-01-18
Last update: 2024-04-23
Created with KNIME version: v4.3.1
Tags: Life SciencesCheminformaticsComputational ChemistryRDKit

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