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04_​Chemical_​Transformations

Chemical Transformations

This workflow demonstrates use of the chemical transformation node, which applies a reaction repeatedly to a set of inputs.

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 thenusing a chemical transformation to protect themExtensions required:RDKit at least one primary amineRead SMILESNode 21apply the transformDefine BOC protectionof primary aromatic aminesNode 27 RDKit FunctionalGroup Filter File Reader RDKit From Molecule RDKit ChemicalTransformation Table Creator Molecule Type Cast Demonstrates reading in a set of building blocks, flitering them, and thenusing a chemical transformation to protect themExtensions required:RDKit at least one primary amineRead SMILESNode 21apply the transformDefine BOC protectionof primary aromatic aminesNode 27 RDKit FunctionalGroup Filter File Reader RDKit From Molecule RDKit ChemicalTransformation Table Creator Molecule Type Cast

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: 2024-12-28
Created with KNIME version: v3.3.0

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