Geometry nodes

This category contains 5 nodes.

RDKit Add Conformers 

Creates a new table with multiple conformers per input molecule.

RDKit Generate Coords Streamable

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

RDKit Open 3D Alignment 

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

RDKit Optimize Geometry Streamable

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

RDKit RMSD Filter 

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