Open greglandrum opened 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.
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!
This can be closed once https://github.com/conda-forge/rdkit-feedstock/pull/143 has been merged
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
Environment info