API Reference

oxmol is a wrapper around molcule.rs, a Rust cheminformatics library written by Richard Apodaca. oxmol is implemented in Rust (using PyO3) and Python, and is currently in the alpha stage.

molecule.rs is based on a minimal molecule API set out by Apodaca in the following blog posts:

• Initial minimial molecule discussion
• Rust implementation of the minimal molecule

Future development will likely be discussed on the blog. At present, there is a useful molecule representation, but some critical components are currently missing:

• A SMILES parser/writer (this is being worked on)
• Substructure matching
• Coordinate representations and embedding
• Descriptor generation.

These will be expanded upon in future versions.

Submodules

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