Comments (3)
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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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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Done at: https://github.com/OpenFreeEnergy/Lomap#installation
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Related Issues (20)
- Add sphinx docs
- Add CITATION file HOT 2
- MCS update needed to handle stereo atoms when mapping
- Disallow element changes HOT 1
- Update authors to reflect current OpenFE contributors HOT 2
- Fix how tests are provided when LOMAP is installed HOT 5
- Radial argument fails to create radial network HOT 1
- symmetry problems
- computing full matrix for radial maps with hub provided HOT 4
- multiple fragments sometimes identified HOT 1
- Log LOMAP errors? HOT 1
- Remove pkg_resources usage
- Advertise docs?
- add better repr for Mapper object HOT 1
- generate_lomap_network fails occaisionally due to AttributeError
- Disconnected Lomap networks HOT 3
- Add install instructions to docs
- Populate Lomap "getting started" docs
- Ligands not part of a thermodynamic cycle on perturbation mapping
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