Consider adding RDKit to the package dependencies

[ESRE-dev]

For I pip installable Python package, I'd always expect that all dependencies are defined and do not have to be installed additionally.

When installing mmpdb in a clean venv, RDKit is currently missing on my system. Is this on purpose?

Can it be added to the setup.cfg file?

[adalke]

On Nov 11, 2024, at 15:31, Emanuel Ehmki ***@***.***> wrote: For I pip installable Python package, I'd always expect that all dependencies are defined and do not have to be installed additionally. When installing mmpdb in a clean venv, RDKit is currently missing on my system. Is this on purpose?

It is on purpose because the "rdkit" package on PyPI postdates mmpdb development, and because I don't know how it might interfere with those using RDKit via conda.

Can it be added to the setup.cfg file?

It would be better to add to the pyproject.toml Note that I am no longer the maintainer for this project, and a only providing context and details. Andrew ***@***.***

[ESRE-dev]

Hi Andrew,
thank you for still reaching out even though you are not the maintainer anymore. Yeah, it would be great if the whole repository would be migrated to pyproject.toml. But adding it to the setup.cfg seemed liked a good quick fix.

Thanks for the context!