geometry

tmos.geometry

Description

Functions

get_coordinates	Get the 3D coordinates of an atom from an RDKit molecule.
get_distance	Get the distance between two atoms.
get_geometry_from_mol	Determine the bonded geometry of a central atom based on atomic positions from an RDKit molecule.
get_geometry_from_xyz	Determine the bonded geometry of a central atom based on atomic positions from xyz coordinates.