PyPi Packaging

[erwallace]

Hello,

Is there a plan to publish this package on PyPi to allow for easier integration into existing workflows/pipelines?

Thanks,
Ewan

[scal444]

Hi Ewan,

We're working on conda-forge support, no ETA but hoping it won't be long.

The PyPi RDKit is not officially supported by the RDKit team, and has some issues that cause us difficulty to package against. We're not ruling it out for the future, but are focusing on matching RDKit's official distribution mechanism for now.

I'll leave this open for other comments.

[scal444]

Conda-forge packages for v0.2 are now available - https://anaconda.org/conda-forge/nvmolkit

[darabos]

A year or two ago we too used Conda and begged library authors to create Conda packages. But uv took the world by storm and now PyPI is the best again. RDKit is on PyPI: https://pypi.org/project/rdkit/ For us it would be fantastic if nvMolKit could be published on PyPI too.

[scal444]

Reopening this for discussion @darabos. I would love to support PyPi but here are the issues:

1. The RDKit pypi is not supported by Greg and the RDKit core team. Greg will not support pypi builds.
2. The pypi rdkit embeds its own boost dependencies, and their versions are inconsistent, even between different binary builds of the same rdkit version. We need to compile against them.
3. Pypi doesn't ship C++ headers, which we need to build. So at build time, we need to find out the rdkit and boost versions we're building against, then download them separately.
4. Linking our built binaries against these dependencies means we have to dynamically edit our libraries to have a relative path, which is very messy and I'm not sure pypi guarantees it's always going to be in the same place.
5. I've run into several ABI issues building against pip RDKit, sometimes it works, sometimes it doesn't. Sometimes it crashes ambiguously at runtime, sometimes it doesn't. I'm not sure which compile flags keep changing, but there's no way for me to tell if something has changed between versions.

[darabos]

Thank you for the detailed answer! I didn't realize there was so much complexity involved in this.