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Installation

MolPy requires Python 3.12+. Install it with pip:

pip install molcrafts-molpy

Optional dependencies (extras)

MolPy keeps the core lightweight. Install extras when you need integrations or documentation tooling:

Group Command When to use
All pip install molcrafts-molpy[all] Everything below
Dev pip install molcrafts-molpy[dev] Tests, coverage, tooling
Docs pip install molcrafts-molpy[doc] Build documentation locally

Nightly builds

Bleeding-edge snapshots are published to a separate PyPI project, molcrafts-molpy-nightly, on every push to the nightly branch. Each build is versioned X.Y.Z.devN (a PEP 440 dev release), so you opt in with --pre:

pip install --pre molcrafts-molpy-nightly

The nightly package imports as molpy, exactly like the stable one — which means the two cannot be installed at the same time (the same trade-off as tensorflow vs tf-nightly). Uninstall molcrafts-molpy first, or use a dedicated virtual environment for nightly testing.

molrs is installed with MolPy

MolPy depends on the Rust backend molcrafts-molrs on the same major.minor line (patch may differ). A normal pip install pulls a compatible wheel; import molpy fails fast if the installed molrs is on a different minor.

Verify installation

Run a tiny import check to confirm the package is available and see where it is installed.

import molpy as mp

print("MolPy:", mp.version)
print("Released on:", mp.release_date)

Next steps