molecules 0.1.7

A library for working with molecules and molecular dynamics simulations
Documentation 
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# 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.