Node Connectivity

There are 4264 nodes that can be used as predessesor for a node with an input port of type Table.

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.

RDKit Diversity Picker Modern UI

Picks diverse rows.

RDKit Fingerprint Reader Deprecated

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