Template Enumeration

This workflow shows template-based enumeration (attaching side chains to a core). This flow also uses the constrained coordinate generation to make sure that when coordinates are generated the core is always oriented the same way.

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

Requirements:
- RDKit Community Nodes

Template Enumeration

 

Resources

EXAMPLES Server: 99_Community/03_RDKit/03_Template_Enumeration99_Community/03_RDKit/03_Template_Enumeration*
Download a zip-archive

 

 


* Find more about the Examples Server here.
The link will open the workflow directly in KNIME Analytics Platform (requirements: Windows; KNIME Analytics Platform must be installed with the Installer version 3.2.0 or higher). In other cases, please use the link to a zip-archive or open the provided path manually