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MolecularAI / reaction_utils

Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
https://molecularai.github.io/reaction_utils/
Apache License 2.0
63 stars 11 forks source link

Upload package to pypi #2

Closed marcosfelt closed 2 years ago

marcosfelt commented 2 years ago

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

SGenheden commented 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

marcosfelt commented 2 years ago

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

  1. pip install rxn_utils[rdkit] which installs rdkit via pypi
  2. Install rdkit on their own (e.g., using conda) then do pip install rxn_utils
SGenheden commented 2 years ago

We have decided to move the a pure pip-installable package. Update is coming soon.

SGenheden commented 2 years ago

It is now available on pypi: https://pypi.org/project/reaction-utils

marcosfelt commented 2 years ago

Works! Thanks :)