Closed marcosfelt closed 2 years ago
We are looking into using RDkit with pypi which would enable pypi package. But we have some issues.
You can though install the rxnutils with pip using pip install https://github.com/MolecularAI/reaction_utils/archive/refs/tags/v1.0.0.tar.gz
What if you make rdkit_pypi
an optional dependency (see here for how to do this with poetry)? Then you can give people the following options
pip install rxn_utils[rdkit]
which installs rdkit via pypipip install rxn_utils
We have decided to move the a pure pip-installable package. Update is coming soon.
It is now available on pypi: https://pypi.org/project/reaction-utils
Works! Thanks :)
It's not best practice, to require people to use poetry to install the package (and trust me I love poetry!). Would it be possible to upload to pypi? Poetry has a nice command for doing this: https://python-poetry.org/docs/libraries/#publishing-to-pypi