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UnixJunkie avatar UnixJunkie commented on July 4, 2024

A pull request to support this would be welcome.

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zymergen-luke avatar zymergen-luke commented on July 4, 2024

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UnixJunkie avatar UnixJunkie commented on July 4, 2024

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

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flying-sheep avatar flying-sheep commented on July 4, 2024

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.

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zymergen-luke avatar zymergen-luke commented on July 4, 2024

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UnixJunkie avatar UnixJunkie commented on July 4, 2024

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).

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UnixJunkie avatar UnixJunkie commented on July 4, 2024

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

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