update argument from nBits to fpSize to accomodate new datamol version

[tsa87]

As discussed in #16, datamol switched from using GetMorganFingerprintAsBitVect to GetMorganGenerator in version 0.12.5. This PR update the argument from nBits to fpSize and set a minimum version for datamol.

Changelogs

• Update default argument from nBits to fpSize.
• Fix datamol version to above 0.12.5.

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Checklist:

• Was this PR discussed in an issue? It is recommended to first discuss a new feature into a GitHub issue before opening a PR.
• Add tests to cover the fixed bug(s) or the newly introduced feature(s) (if appropriate).
• Update the API documentation if a new function is added, or an existing one is deleted.
• Write concise and explanatory changelogs above.
• If possible, assign one of the following labels to the PR: feature, fix or test (or ask a maintainer to do it for you).

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discussion related to that PR

[cwognum]

Thanks, @tsa87 !

Could you also change this line:

splito/splito/lohi/_lo.py

Line 81 in 654e427

functools.partial(dm.to_fp, as_array=False, radius=2, nBits=1024),

[tsa87]

@cwognum Done!

[cwognum]

Thanks again @tsa87 !

Unfortunately, the test cases are failing. Could you look into this? And one more comment after a second review on my end: Could you also update pyproject.toml?

[tsa87]

Thanks @cwognum! I've updated the argument for the failing test and pyproject.toml for datamol version.

[cwognum]

@tsa87 The failing CICD is not your mistake. It's due to conda-forge/mkdocs-jupyter-feedstock#31.

The workaround would be to change the CICD doc workflow to upgrade mkdocs-jupyter like I've done here in polaris. I would do it myself, but don't have write access to the branch. Sorry about that!

[cwognum]

Correction: I was actually able to do it myself! Thanks for the work, @tsa87 ! 😄

[tsa87]

Awesome @cwognum great to hear the issue was resolved!