Repository navigation
Conversation
This branch was successfully deployed
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
boresch_searchonly checked the two Boresch angles θA and θB for collinearity. It now also samples the bonded r1-r2-r3 and l1-l2-l3 anchor angles, and rejects candidates where either has a trajectory mean ≥ 160°, since the φA or φC dihedral is then undefined (e.g. a ligand triplet through a nitrile or alkyne). Both therxrxandaldeghiprotocols use the same cutoff. It sits well above any sp2/sp3 bond angle, so results don't change for inputs without an sp centre, and well below the ~170°+ mean of a thermally bent linear angle. Each anchor angle is measured once per unique triplet per frame, and RXRX gives a separate error message when only this check rejects every candidate.Closes #513. Debugged with aid of Claude Code (Opus 5.5).
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]LICENSEfile: [y]