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python-modelcif 0.4 release
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@benmwebb benmwebb released this 14 Apr 21:31
· 151 commits to main since this release
0.4
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benmwebb Ben Webb
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  • Sequence information for templates is now only written to template-specific categories in the mmCIF/BinaryCIF, not to the entity, entity_poly etc. tables, to properly comply with the ModelCIF dictionary.
  • modelcif.Template now takes a entity_id argument which can be used to provide the entity ID (if known) of the template in its own mmCIF file.
  • External files (e.g. alignments, or quality scores) can now be referenced from the main file (using the modelcif.associated module). Selected CIF categories can automatically be written to these external files instead of the main file, in either mmCIF or BinaryCIF format (see modelcif.associated.CIFFile).
  • Non-polymer models can now be linked to their template using the modelcif.NonPolymerFromTemplate class.
  • Add classes for the PLDDT, PTM, and IpTM quality metrics.
  • modelcif.reference.TargetReference now supports the version and CRC64 checksum of the reference sequence.
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