Geometry
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.