Node Connectivity

There are 5522 nodes that can be used as predessesor for a node with an input port of type Generic Port.

RDKit Descriptor Calculation Streamable

Node for descriptor calculation of RDKit Molecules.

RDKit Calculate Charges Streamable

Calculates Gasteiger charges for all atoms of a molecule.

RDKit Generate Coords Streamable

Generates coordinates (2D or 3D) for an input RDKit Mol column

RDKit Optimize Geometry Streamable

Optimizes the geometry for an input RDKit Mol column and calculates the molecule's energy in kcal/mol.

RDKit Add Conformers 

Creates a new table with multiple conformers per input molecule.

RDKit Open 3D Alignment 

Aligns the 3D model of two structures based on their shape and three-dimensional conformation.

RDKit RMSD Filter 

Calculates the best RMSD value for different conformers of the same RDKit molecules and filters them based on a threshold value.

Fingerprint Reader (deprecated) Deprecated

Node to read fingerprints from a FPS file into an output table.

RDKit Fingerprint Streamable

Generates hashed bit-based fingerprints for an input RDKit Mol column.

RDKit Count-Based Fingerprint Streamable

Generates hashed count-based fingerprints for an input RDKit Mol column.