Peter Bygrave
Peter Bygrave
My original input did not contain bonds in the sdf. However, updating these results in an output sdf with all but 1 hydrogen removed: ``` lig 26 28 0 0...
Thanks for the quick response, happy to close.
@asad Could you please clarify this by linking to the LGPL license rather than GPL here: https://github.com/asad/ReactionDecoder#license? This would then match your LICENSE file: https://github.com/asad/ReactionDecoder/blob/master/LICENSE Many thanks!
Is there any update on this issue? The documentation on the website doesn't seem to reflect this problem and I have spent the day trying to work out what I...
So I shifted to the running native buildkite agent to get it up and running. I will re-visit this when I am sure I have my docker-plugin steps all working....
So we are doing QM/MM and periodic electrostatics can quickly get out of control, but also can have a variety of system sizes. We have a canonical Ewald scheme, but...
This is still a problem in 0.991
I have related issue in that I think `include` is also ignored when it is defined in pyproject.toml or ruff.toml too. I can confirm exclude works in .toml files.
> The `include` and `exclude` as mentioned in the PR description are part of `pre-commit` configuration and not Ruff. But `pre-commit` doesn't have any `include` key in that position (https://pre-commit.com/#pre-commit-configyaml---hooks),...
I think you should be determining all differences (including "error" column) in dihedral angles in the `[-180, 180)` domain. If you don't do this then `-179` to `179` is a...