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02_​Reaction_​Enumeration

Reaction Enumeration

Demonstrates standard reaction-based library enumeration.

The dataset used in this example workflow was taken from ZINC (http://zinc.docking.org/).

Requirements:
- RDKit Community Nodes

Demonstrates reading in a set of building blocks, flitering them, and thenrunning a two-component reaction.Extensions required:RDKit Read SMILESNode 2Keep 100Keep 100Primary amines = 1Secondary amines = 0Carboxylic acids = 1Enumeratethe matrixGenerate canonicalSMILES File Reader RDKit From Molecule Row Sampling Row Sampling RDKit FunctionalGroup Filter RDKit FunctionalGroup Filter RDKit Two ComponentReaction RDKit Canon SMILES Demonstrates reading in a set of building blocks, flitering them, and thenrunning a two-component reaction.Extensions required:RDKit Read SMILESNode 2Keep 100Keep 100Primary amines = 1Secondary amines = 0Carboxylic acids = 1Enumeratethe matrixGenerate canonicalSMILES File Reader RDKit From Molecule Row Sampling Row Sampling RDKit FunctionalGroup Filter RDKit FunctionalGroup Filter RDKit Two ComponentReaction RDKit Canon SMILES

Nodes

Extensions

Links

Download

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

Download Workflow
On NodePit since: 2019-07-12
Last update: 2024-11-23
Created with KNIME version: v3.3.0

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