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Reactions with RDKit

Do a "reverse reaction" onthe molecules Split for the resulting amines and acids and filter eachfor duplicates Second reaction with eachamide andacid fraction Check if the reaction product is in the original data set and indicate the result in a separate column fragment moleculedraw reaction 1draw reaction 2get analogues from paperacidsamines RDKit Canon SMILES RDKit One ComponentReaction MarvinSketch Row Splitter MarvinSketch 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 Do a "reverse reaction" onthe molecules Split for the resulting amines and acids and filter eachfor duplicates Second reaction with eachamide andacid fraction Check if the reaction product is in the original data set and indicate the result in a separate column fragment moleculedraw reaction 1draw reaction 2get analogues from paperacidsaminesRDKit Canon SMILES RDKit One ComponentReaction MarvinSketch Row Splitter MarvinSketch 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

Nodes

Extensions

Links

Download

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: 2020-12-17
Last update: 2024-04-18
Created with KNIME version: v4.2.3

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