Lester Hedges
Lester Hedges
Hi again, any update on whether you are able to share a file for testing purposes?
Thanks, I'll take a closer look when I get a chance. We had quite a few tests for weird ring-size and ring-breaking edge cases, but unfortunately most of these now...
Okay, thanks for letting me know. I'll compare options with the `LomapMapper`. Our `rdFMCS` settings originally were chosen for consistency with FESetup, so may not be optimal. I also think...
(Sorry, forgot to say that LOMAP calls the same RDKit MCS matcher internally, but likely using different options.)
Thanks for the update. I've looked into swappaing out our MCS with the `LomapMapper` from `openfe` but at present it is not reliable enough. This is largely due to only...
Okay, this is because we are now using macOS ARM runners. According to the [table](https://github.com/actions/runner-images?tab=readme-ov-file#available-images) the only intel-based macOS-14 runner is macos-14-large. @chryswoods: We should probably update our CI accordingly.
One nice thing is that the macOS arm64 runners are _really_ fast. It takes just shy of an hour for a build.
Closing since the problematic GROMACS conda package has been rebuilt.
This is the standard way of adding position restraints in GROMACS topology files, so similar directives might be present in other files too (which would also cause the parser to...
Just to say that this could entirely be done in the Python layer using the approach [here](https://github.com/michellab/BioSimSpace/issues/234). Obviously it would be better to do this directly in the `GroTop` parser,...