rdkit-blog/posts/2023-08-25-about-rdkit-versioning

[utterances-bot]

RDKit blog - Rethinking the RDKit versioning model

Do we need to be so conservative about rolling out new features?

https://greglandrum.github.io/rdkit-blog/posts/2023-08-25-about-rdkit-versioning.html

[ssirimulla]

I would greatly appreciate having access to new tools sooner rather than later. This is certainly a welcome move.

[adelenelai]

I loved reading about RDKit's release paradigm. Thank you for sharing your thoughts. Here are my humble 2 cents:

• Generally, I think if releasing new features means merging to main without conflicts, go for it. However, the descriptor list length issue mentioned above is a good example why this approach is simplistic, but perhaps such corner cases are few and far in between and they are well known to RDKit team.

• Perhaps could use tests to support the point releases. (Quick look on the rdkit repo on Github - maybe I misunderstood the repo organisation, but I couldn't find)

• We in the community would appreciate it so much despite the overhead this would cause

Amazing work, Greg, RDKit Team, and open-source community!! Thanks for all you do. I used RDKit throughout my PhD (and still do some hacking in my free time - can't wait to try the newest beta release :)).

[adelenelai]

...ah yes...the tests are in C++...

[greglandrum]

Hi @adelenelai, thanks for the feedback and kind words. :-)

To clarify one point: the RDKit has really good test coverage both of the C++ code (which you found) and in the Python code. So I think as long as we keep that coverage up (and we do try) we should be reasonably safe on that side. Of course, there are, and will continue to be, things that are not covered by the tests. We'll keep identifying and fixing those as they come up.