3D

Nodes for 3D CDK molecules

This category contains 6 nodes.

3D Coordinates 

Integrates the CDK 3D Model Builder to calculate 3D coordinates for CDK molecules.

3D D-Moments 

Node to evaluate the 3D similarity between two specified molecules as well as generate the 12 descriptors used to characterize the 3D structure.

3D D-Similarity 

Node to evaluate the 3D similarity between two specified molecules.

3D RMSD 

Calculates the RMSD between different conformers

3D Viewer 

3D Molecular Viewer using Jmol.

3D WHIM 

Holistic descriptors described by Todeschini et al. The descriptors are based on a number of atom weightings. There are 5 different possible weightings […]