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Template Enumeration

Template-based enumeration

Template-based enumeration

Enumerates compounds around a scaffold

Enumerate around a templateRequires: - KNIME RDKit extensions - KNIME Python extensions - KNIME must be configured to use a Python environment that also has the RDKit installed. Generate all possible (max 100K)sidechain combosUniquify on SMILESCoreNode 199Node 200R tableNode 204 Python Script (1⇒1) GroupBy Table Creator RDKit From Molecule Cross Joiner Table Creator Enumerate Enumerate around a templateRequires: - KNIME RDKit extensions - KNIME Python extensions - KNIME must be configured to use a Python environment that also has the RDKit installed. Generate all possible (max 100K)sidechain combosUniquify on SMILESCoreNode 199Node 200R tableNode 204 Python Script (1⇒1) GroupBy Table Creator RDKit From Molecule Cross Joiner Table Creator Enumerate

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: glandrum
Created at: 2017-11-14
On NodePit since: 2019-10-03
Last update: 2024-04-26
Created with KNIME version: v4.0.0

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