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davidlmobley avatar davidlmobley commented on July 30, 2024 1

I'm not Richard, but I'd argue that the conda-forge renaming might be a convenient argument to rename entirely to eliminate confusion with the version we first introduced many years ago, which really no longer exists since it's undergone one total rewrite already and probably will end up very different again now that it's with you guys. :)

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dwhswenson avatar dwhswenson commented on July 30, 2024

I had in my head that this is lomap2 on conda-forge? If so add this to the main README.md?

Opened #9 to add this info. Thanks for catching it!

Also, should the repo be renamed LOMAP2 for consistency with that? (And this would also help mark the transition from the MobleyLab one to the OpenFE one.)

We ended up putting the 2 in the conda-forge name because there is a package on PyPI called lomap. If we're ever able to release to PyPI (requires official RDKit release on PyPI), we'd prefer PyPI to use the same name as conda-forge.

But we never discussed changing the name of the repo here. @richardjgowers : Thoughts on this?

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richardjgowers avatar richardjgowers commented on July 30, 2024

Done at: https://github.com/OpenFreeEnergy/Lomap#installation

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