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bittremieux avatar bittremieux commented on July 26, 2024

Yes indeed, RDKit isn't specified as a dependency in setup.py because you can't install it from PyPI, only using conda. That's why conda is the recommended method of installation mentioned in the README, but I can make it a bit more clear that otherwise RDKit needs to be installed explicitly by the user.
I'm going to put out a new version this week and the bioconda recipe will be updated accordingly, so that will allow easy installation of the latest version using conda again.

I'm aware of the deprecation warning by Numba. It's a warning because in the future some Numba internals will change. My code should work with the old as well as the upcoming new Numba functionality without needing to be changed, so for the time being that warning can be safely ignored. I'll make a note of it in the README as well to avoid any confusion.

Be sure to let me know if you have any further comments or feature requests. ☺️

from spectrum_utils.

oliveralka avatar oliveralka commented on July 26, 2024

Ok, thanks a lot - no feature requests for now! ;)

from spectrum_utils.

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