Node Connectivity

There are 4148 nodes that can be used as predessesor for a node with an input port of type Table.

RDKit Calculate Charges StreamableModern UI

Calculates Gasteiger charges for all atoms of a molecule.

RDKit Generate Coords StreamableModern UI

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

RDKit Optimize Geometry StreamableModern UI

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

RDKit Add Conformers Modern UI

Creates a new table with multiple conformers per input molecule.

RDKit Open 3D Alignment Modern UI

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

RDKit RMSD Filter Modern UI

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 StreamableModern UI

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

RDKit Count-Based Fingerprint StreamableModern UI

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

RDKit Fingerprint Reader Modern UI

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