API Reference

oxmol is a Python wrapper, written using PyO3, for ChemCore, a cheminformatics library implemented in Rust by Rich Apodaca. This follows the ‘minimal molecule API’ outlined by Apodaca in a blog post.

This package is currently a work in progress, it is missing some of the following key pieces:

• A fully-featured SMILES parser (this is being worked on, but isn’t yet in oxmol)
• Substructure matching
• Coordinate representations and embedding
• Descriptor generation

These will be expanded upon in future versions. At present, molecules can be instantiated and their ‘minimal molecule’ functionality works.

Submodules

• oxmol.bond_order module
• oxmol.element module
• oxmol.molecule module
• oxmol.parity module
• oxmol.spec module