Molecule

A library to work with molecules.

Features:

Efficient implementation of subgraph matching to find a mapping from Molecule A into Molecule B using the VF2 algorithm. Can parse xyz and smiles into the internal molecular graph representation. Determines connectivity automatically based on the molecular coordinates when parsing an xyz file.

To-Do: Implement parsing of planned additional formats: InChi mol sdf pdb Remove Openbabel in favor of a pure Rust canonicalisation algorithm.