Installation#

automol targets Python 3.12+ and is built and distributed with Pixi.

As a dependency#

In another Pixi-managed project, add automol from the avcopan conda channel:

pixi add --channel avcopan automol

Some functionality is optional and pulled in through the dependencies it already declares (RDKit for identity/InChI/SMILES conversions, py3Dmol and xyzrender for visualization) — these install automatically with the package, so no extra flags are needed.

For development#

Install Pixi.
Fork and clone the repository.
From the repository root, run:
```
pixi run init
```
This sets up the dev environment (pixi run -e dev ...) with automol installed in editable mode, plus test, lint, and docs tooling.
Run the test suite to confirm the setup:
```
pixi run -e dev pytest
```

See Contributing for coding standards and the rest of the development workflow.