Installation¶

MOLRAPTOR is developed for Python 3.11 and 3.12.

Local Install¶

Clone the repository and install the package in editable mode:

git clone https://github.com/NanoBiostructuresRG/molraptor.git
cd molraptor
python -m pip install -e .

This installs the molraptor command and the Python package.

Install development tools when running tests or building distributions:

python -m pip install -e ".[dev]"

Install documentation tools when building the MkDocs site:

python -m pip install -e ".[docs]"

A reproducible conda environment is provided:

conda env create -f environment.yml
conda activate molraptor_env
python -m pip install -e .

MOLRAPTOR is being prepared for publication on PyPI as molraptor. After publication, install with:

python -m pip install molraptor

Until that package is published, install from the repository in editable mode.

molraptor --help
molraptor --version

Expected version for this release:

MOLRAPTOR 0.1.1