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bp-kelley / descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning
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Made repo pip installable #19

Open raunakdoesdev opened 2 years ago

raunakdoesdev commented 2 years ago

As Rdkit is now available on PYPI, I made this project pip installable and uploaded it on PYPI myself: https://pypi.org/project/descriptastorus/

If you would like to merge this PR and upload the project to PYPI on your own account, I will happily take down my PYPI project so you can do so.

bp-kelley commented 2 years ago

I appreciate you doing this, I'm leary of taking out the pandas-flavor though, this package is used by py-janitor which is why it was used in the first place. Is this not required anymore with pandas?

bp-kelley commented 1 year ago

@sauhaardac there is a pretty big bug in the descriptastorus on pipy, I'd like to add pushing to pypi as part of my continuous integration. Is it possible to turn control over the pypi repository to me so I can always push new releases?

raunakdoesdev commented 1 year ago

@bp-kelley Happy to do so! I need your pypi username to be able to do that, could you send that over? If not willing to share here, you can also contact me at "raunak@oloren.ai"

bp-kelley commented 1 year ago

It's bp-kelley, thanks!

On Thu, Oct 13, 2022 at 6:23 PM Raunak Chowdhuri @.***> wrote:

@bp-kelley https://github.com/bp-kelley Happy to do so! I need your pypi username to be able to do that, could you send that over? If not willing to share here, you can also contact me at @.***"

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raunakdoesdev commented 1 year ago

Sent the invite!