Chemistry packages in Ecosystem tab

[rgommers]

I'm replacing PyChem (unmaintained) with Cantera, which is a large, NumFOCUS-sponsored project and should definitely be there. Not sure what are the other popular chemistry Python packages though.

From a browse through https://github.com/lmmentel/awesome-python-chemistry, stk, mendeleev and ionize all look decent. I'd like to take the best (actively maintained, widely used, depending on numpy, high quality) 3-4 projects though, not just my impression from a quick browse.

@bryanwweber would you be able to make a recommendation here?

[shoyer]

Two projects that come to mind for me:

• RDKit -- very popular for chem-informatics
• MDAnalysis -- NumFOCUS sponsored

[rgommers]

Thanks @shoyer, adopted.

We have space for one more if there's another chemistry package of similar size/importance.

[bryanwweber]

Hi @rgommers I'd be happy for Cantera to be included here. Let me know if there's anything I can do to help.

[rgommers]

Hey Brian, it's done already:

If there's another important Python chemistry project we missed, please let us know. Otherwise we're all set here.

[bryanwweber]

Thanks @rgommers!!