Working In 3D

This workflow demonstrates use of some of the RDKit's 3D functionality, including 2D->3D conversion and geometry optimization.

The dataset used in this example workflow was taken from the PDB (http://www.rcsb.org/pdb/home/home.do).

Requirements:
- RDKit Community Nodes
- KNIME Python integration and an RDKit Python installation.

Working In 3D

 

Resources

EXAMPLES Server: 99_Community/03_RDKit/05_Working_In_3D99_Community/03_RDKit/05_Working_In_3D*
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