Comments (1)
done in 0ee923f
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Related Issues (20)
- Add conda install info? HOT 3
- Add sphinx docs
- Log LOMAP errors? HOT 1
- 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
- Remove pkg_resources usage
- Advertise docs?
- 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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