rdkit-rs
Questions regarding contributing
This repo has been fantastic for me to use within my Rust projects, thanks for all the effort put into this.
Have some questions regarding contributing:
- What are the processes for contributing changes/ PRs to rdkit-sys and downstream to rdkit?
- E.g. A simple feature I require and am able to implement here is SMILES enumeration. Later, chemical reaction handling and running would be something else I’m interested in.
- Are there any other ways I could help contribute to the rdkit-rs project? E.g. documentation, tests, github actions?
Hey @JHucker, glad to hear from happy users! We are actively working on rdkit/rdkit-sys/cheminee but it looks like I'm not very active on issues (obviously).
I would like to collapse rdkit-rs/rdkit and rdkit-rs/rdkit-sys in to a single repository, I don't think they should have different histories since they move together so closely. So expect that change to happen soon-ish.
As for contributions, what you're talking about make a lot of sense. How about I merge the repos and that'll be a better spot for jumping in to PRs?
If you're willing to help with CI, that'd be nice. Something broke with installing librdkit from conda and I haven't bothered to fix it.
Also, if you want to play autocxx, that'd be cool tool. I look forward to making rdkit-sys an auto-built project. Managing bindings by hand is a huge pain!
And documentation is always welcome. And more examples. And any opensource projects you have we could link to from the README.md would be nice.
Unfortunately my C++ experience is lacking, so it will be unlikely that I will be able to contribute towards autocxx any time soon. Totally see the worth of moving away from manual bindings though.
Regarding CI, I'll see if I can get a working solution (maybe locally with act) before raising any PRs. Once CI is running, I'll feel more comfortable making any new contributions in other areas.