Get started

New to presto? Three pages will get you from a blank machine to a bespoke force field.

Recommended path

1. Installation — install pixi, clone the repo, and verify the environment.
2. Quickstart — a single command that produces a bespoke force field for one SMILES.
3. Walk-through (CLI) — the same fit, but stepping through the YAML and the outputs.

Already installed?

Jump straight to Quickstart.

Prefer Python over the CLI?

After Installation, see the Walk-through (Python API) notebook, then Run from Python.

Want to read first?

Start with Concepts → Bespoke SMIRNOFF in 5 minutes.