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conda-forge / rdkit-feedstock

A conda-smithy repository for rdkit.
BSD 3-Clause "New" or "Revised" License
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Improve interoperability with pip #104

Open greglandrum opened 2 years ago

greglandrum commented 2 years ago

Solution to issue cannot be found in the documentation.

Issue

Apparently the current way we do these builds makes using the conda-forge rdkit builds together with pip difficult.

Here's a description: https://github.com/kuelumbus/rdkit-pypi/issues/48#issuecomment-1158775821

https://docs.conda.io/projects/conda/en/latest/user-guide/configuration/pip-interoperability.html

Installed packages

N/A

Environment info

N/A
C-nit commented 2 years ago

Hey Greg, I believe it's an issue with the rdkit source installation that carries over to the conda installation.

If pip show rdkit works from a "manual" installation, it's indeed about the conda build. However I suspect it's not, else the https://github.com/rdkit/rdkit/pull/2690 PR would never have started.

hadim commented 9 months ago

I went back to the root cause and this is because the rdkit conda package only contains the /lib/python3.9/site-packages/rdkit/ lib folder and not the /lib/python3.9/site-packages/rdkit-X.X.X.dist-info/ one.

That folder is important cuz it contains a file called METADATA that pip uses under the hood for package detection (pip show and pip freeze for example).

One way to fix this could be to backport the build process https://github.com/kuelumbus/rdkit-pypi to this feedstock. That does not seem to be a low-hanging fruit but could work.

An alternative would be to trigger some kind of pip install . during the rdkit conda build (cmake based) so not only the lib folder is created but also the .dist-info folder).

I am not sure if I'll have time to look at it myself in the short term, but maybe the infos above can help someone who wants to take a look!

hadim commented 8 months ago

This can be closed once https://github.com/conda-forge/rdkit-feedstock/pull/143 has been merged