Comments (3)
This might be more of an issue for the Lomap repo. I'll have to double check what the original Lomap CLI interface would have done in this case. It probably should be producing a connected network, and being very noisy when this doesn't happen.
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I'm actually having trouble reproducing it right now, so it could be that it was some weird Lomap version that I was using 4 months ago when I generated all these networks for the PLB
.
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hmm, even so I'm curious what happens if you put in a scaffold hop (or something that can't map)
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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?
- add better repr for Mapper object HOT 1
- generate_lomap_network fails occaisionally due to AttributeError
- Add install instructions to docs
- Populate Lomap "getting started" docs
- Ligands not part of a thermodynamic cycle on perturbation mapping
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