Improve determining atom priority when calculating chirality#1172
Merged
drroe merged 18 commits intoAmber-MD:masterfrom Mar 21, 2026
Merged
Improve determining atom priority when calculating chirality#1172drroe merged 18 commits intoAmber-MD:masterfrom
drroe merged 18 commits intoAmber-MD:masterfrom
Conversation
…termining priority for chirality
…ed atoms when doing the recursive search
… coordinates, allows priority determination
…ddition of 'checkchirality byatom'
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
V7.4.0.
This is mostly an under-the-hood change; provides a more strict adherence to Cahn-Ingold-Prelog rules for determining priority. This code is used in atom mapping and sugar building, so those commands should be a little more robust now.
Also finally enables the
checkchiralitybyatomkeyword. Ifbyatomis specified, the chirality ('S' or 'R') for each atom selected by the atom mask will be determined if possible; otherwise 'Unknown' will be printed.For example, to check the chirality of CA atoms in residues 1 to 8 in a system:
Output will look like:
Adds a test, updates the manual.
This also adds a missing file to the static library builds which should fix ambpdb.