Installation¶

Bash

pip install molop

Verify¶

Bash

python -c "import molop; print(molop.__version__)"
molop --version
molop --help

molop --help should list the parse command. An untagged source checkout can show a development version.

The stable output shape is:

Verification output

Text Only

<version>
molop, version <version>
Usage: molop [OPTIONS] COMMAND [ARGS]...
...
  parse       Parse files into a FileBatchModelDisk state, then run...

The two <version> values should match. The exact version and full help text are release-dependent.

Troubleshooting¶

Install from a source checkout

Contributors who need an editable checkout should use the development environment and quality gates. End-user examples assume the molop command is on PATH.

Native crash when importing RDKit and Open Babel¶

Importing Open Babel before RDKit can cause a native segmentation fault. When using MolOP, import it first. If you import the native packages directly, load RDKit before Open Babel:

Python

import molop
from rdkit import Chem
from openbabel import pybel

MolOP initializes RDKit before Open Babel to avoid this native-library conflict.

Development environment¶

Source checkout, uv sync, and test commands belong to the contributor workflow. See Development environment and quality gates.

Next step¶

Use the shared example in the 5-minute start.