chematic
GitHub

Beta

chematic for Python

chematic brings one Rust chemistry core to the Python work you already do: notebooks, pandas DataFrames, and batch jobs over structure files. Start with a small script or an interactive notebook, then use the same molecular operations in a Rust service or a browser feature when your product grows.

Install

pip install chematic

Published on PyPI as version 1.1.7, classified Beta, supporting Python 3.9–3.13. A runnable introduction is in the quickstart notebook in the repository.

Jupyter and notebooks

A typical session parses a structure, inspects it, and renders it inline:

import chematic

mol = chematic.from_smiles("CC(=O)OC1=CC=CC=C1C(=O)O")
mol.smiles
mol.mw
mol.svg()

The package API uses from_smiles, attributes such as mw, andsvg() for a depiction string. Check the API referencebefore depending on a release in a production workflow.

pandas and batch analysis

For screening a column of SMILES in a DataFrame or walking a directory of SDF files, chematic's descriptor and fingerprint calls are plain Python functions with no server or database required — the same pattern the browser and Rust versions use, so a batch script and a notebook cell call the same underlying logic.

Why start in Python with chematic

  • Keep notebook exploration, batch analysis, browser tools, and Rust services on the same chemistry engine.
  • Call parsing, descriptors, fingerprints, and depiction directly from Python without a chemistry server or database.
  • Use the published wheel and linked validation records to check the named operation before placing it in a production workflow.

What "RDKit-compatible subset" means here

Compatibility is verified operation by operation, not by the size of an API. Published comparison records cover TPSA, Labute ASA, and chiral Morgan on named corpora. Other descriptors and workflows need their own validation before they are substituted for an RDKit result.

Mol.descriptors() returns 194 values in total. That is an API count, not a validation score. See Validation for released-artifact records, source-candidate evidence, and current limits.

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