Node Connectivity

There are 5518 nodes that can be used as predessesor for a node with an input port of type Generic Port.

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 WHIM 

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

Tautomer Generator 

Tautomer generator for CDK molecules.

CDK to Molecule 

Converts CDK molecules into various string representations

Molecule to CDK 

Translates various string representations into a specialised CDK type for further processing in CDK based nodes.

2D Coordinates 

Generates 2D coordinates for CDK cells

Atom Signatures 

This node generates atom signatures describing the neighbourhood of individual atoms in CDK molecules.

ChemSpider (deprecated) Deprecated

DEPRECATED. NOT WORKING ANYMORE. Download molecular structures from ChemSpider.com.