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python-modelcif 1.3 release

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@benmwebb benmwebb released this 14 Jan 21:11
· 2 commits to main since this release
1.3
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benmwebb Ben Webb
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1c0be3d
  • The new modelcif.CustomTemplate class allows for custom templates (that have not been deposited in a database such as PDB) to be referenced, together with their atomic coordinates (#1).
  • Model quality scores can now be defined that act on single features or pairs of features using the modelcif.qa_metric.Feature and modelcif.qa_metric.FeaturePairwise classes, respectively. Features can be defined as groups of atoms, residues, or asyms (#38).
  • The modelcif.associated.QAMetricsFile class should now be used to reference files that contain model quality scores. The old name (LocalPairwiseQAScoresFile) is deprecated. This allows for all types of QA scores, not just local pairwise scores, to be stored in a separate file.
  • Sanity checks when writing out a file can now be disabled if desired, using the new check argument to modelcif.dumper.write.
  • modelcif.reference.TargetReference now takes an is_primary argument which can be used to denote the most pertinent sequence database reference.
  • Information on model groups (modelcif.model.ModelGroup) is now written to the new ma_model_group and ma_model_group_link mmCIF tables, instead of ma_model_list, to match the latest ModelCIF dictionary. Old-style information in ma_model_list will still be used when reading a file if these new tables are missing.

Full Changelog: 1.2...1.3

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