Install

Important

This project is renamed from pdbx2df. Please go to its documentation for historical features.

Install from PyPI

$ pip install moldf

The latest stable version matching your Python and OS versions will be installed. Python >= 3.7 versions are supported. Tests are done for Python 3.9, 3.10, and 3.11 versions on the latest Ubuntu, Windows, and Mac OS. Please report issues or problems in the GitHub issue tracker.

Install from source

$ pip install git+https://github.com/Ruibin-Liu/MolDF

The latest development version will be installed.

For contributors

$ git clone https://github.com/Ruibin-Liu/MolDF
$ cd MolDF
$ python -m venv .venv && source activate .venv/bin/activate  # recommended
$ pip install -r requirements_dev.txt   # for pre-commit hooks and pytest
$ pip install -r docs/requirements.txt  # for docs
$ pip install -e .                      # for the MolDF package itself

Python >= 3.10 is used for development. We use isort, black, mypy, and flake8 for coding style guide. and they are hooked into pre-commit, which means using pre-commit command after staging (git add) the commits. And we use pytest for automatic tests.

For documentation, we follow the Google Style Python Docstrings and use sphinx to generate these docs.