revert #64 w/ updates (add `mordred` back)

JacksonBurns commented 11 months ago

Changelogs

this reverses many of the changes made in PR #64 to remove mordred, with the only differences being the different name of the package

Checklist:

[x] Was this PR discussed in an issue? It is recommended to first discuss a new feature into a GitHub issue before opening a PR. See here: https://github.com/datamol-io/molfeat/issues/63#issuecomment-1646182539
[x] Add tests to cover the fixed bug(s) or the new introduced feature(s) (if appropriate).
[x] Update the API documentation if a new function is added, or an existing one is deleted. Eventually consider making a new tutorial for new features. Changed the demo notebook to use mordred again, not sure where else to update
[x] Write concise and explanatory changelogs below.
[x] If possible, assign one of the following labels to the PR: feature, fix or test (or ask a maintainer to do it for you).

discussion related to that PR The package is now on conda-forge, as requested.

JacksonBurns commented 11 months ago

I guess I suggest the feature label? Can't add them manually as I am a first-time contributor.

maclandrol commented 11 months ago

Will merge after the CI is green.

We use black for code formatting, so you would want to run that.

Thanks for the contribution and for maintaining mordred.

JacksonBurns commented 11 months ago

Thanks @JacksonBurns, that looks nice.

Thanks!

Will merge after the CI is green.

We use black for code formatting, so you would want to run that.

Thanks for the contribution and for maintaining mordred.

Oops, had mine configured to a non-standard line length. Should be good now.

Happy to help out!

datamol-io / molfeat

revert #64 w/ updates (add `mordred` back) #73

Changelogs