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rdkit / homebrew-rdkit

Homebrew formula for rdkit
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Add rdkit.egg-info directory #97

Closed flying-sheep closed 3 years ago

flying-sheep commented 4 years ago

That metadata allows tools like pip and IDEs to detect that the package is installed.

UnixJunkie commented 3 years ago

A pull request to support this would be welcome.

zymergen-luke commented 3 years ago

egg-info files are usually generated automatically when the package is installed. The typical use-case would be if you are performing a development install of a package. e.g. pip install -e path/to/rdkit. That will generate an installed link pointing to your rdkit directory and generate the .egg-info directory automatically. (Note: this is based on my previous experience, I haven't tested this specifically with rdkit).

Would you mind double checking that you can't pip install rdkit with the -e option to get what you want? Is there some other workflow you are trying to achieve?

-Luke

On Mon, Mar 15, 2021 at 10:19 PM Francois Berenger @.***> wrote:

A pull request to support this would be welcome.

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UnixJunkie commented 3 years ago

@zymergen-luke to the best of my knowledge, rdkit cannot be installed with pip. https://github.com/rdkit/rdkit/issues/1812 Several people are interested into having it work, they might even accept some help.

flying-sheep commented 3 years ago

Yes, this issue is about adding correct metadata no matter how it is installed.

That would make tools see that RDkit is installed, and allow people to add it to their dependencies.

The way things are now, trying to install a package depending on RDkit results in your package manager (likely pip) to complain that it can’t find a way to install RDkit, despite RDkit being already installed.

zymergen-luke commented 3 years ago

Thanks for the clarification!

-Luke

On Wed, Mar 17, 2021 at 1:53 AM Philipp A. @.***> wrote:

Yes, this issue is about adding correct metadata no matter how it can be installed.

That would make tools see that RDkit is installed, and allow people to add it to their dependencies.

The way things are now, trying to install a package depending on RDkit results in your package manager (likely pip) to complain that it can’t find a way to install RDkit, despite RDkit being already installed.

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/rdkit/homebrew-rdkit/issues/97#issuecomment-800910735, or unsubscribe https://github.com/notifications/unsubscribe-auth/AIQO6TMWQZYF2I23BKGU563TEBUZRANCNFSM4P6G7JWA .

UnixJunkie commented 3 years ago

Well, someone has to contribute this. And I even wonder if this is not an rdkit issue (this repository is just one brew install recipe for rdkit).

UnixJunkie commented 3 years ago

This is an rdkit issue, so closing: Cf. https://github.com/rdkit/rdkit/pull/2690 Comment in there if you want things to progress.