Infer hetero residue IDs from author annotation #823
Merged
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Outdated suggestions cannot be applied.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.
As discussed in #773, This PR creates continuously incrementing
res_id
s for hetero residues in a structure loaded withpdbx.get_structure(use_author_fields=False)
.Previously, those hetero residue IDs would be [-1, -1, -1, ...] making it impossible to infer residue boundaries with
structure.get_residue_starts()
(#553). With this PR those residue IDs would be[1, 2, 3, ...]
.Fixes #553.