graph_mapping

tmos.graph_mapping

Description

Turn RDKit molecules into graphical representations, then perform comparisons and analyses.

Functions

find_atom_mapping	Find a mapping between atom indices of two molecules based on element symbols and connectivity.
find_molecular_rings	Find all rings (cycles) in a molecular graph represented as a NetworkX graph.
get_atom_environment	Get the chemical environment of an atom, including its neighbors.
implicit_hydrogen_atom_mapping	Map atom indices to indices in implicit molecule case.
mol_to_graph	Convert an RDKit molecule to a NetworkX graph with atom features.
validate_mapping	Validate that a given atom mapping preserves the connectivity between two molecular graphs.