Bug#1109466: ITP: python-modelcif -- handles mmCIF and BinaryCIF files with ModelCIF extension

[Steffen Moeller <moeller@debian.org>]

Package: wnpp
Severity: wishlist
Owner: Steffen Moeller <moeller@debian.org>
X-Debbugs-Cc: debian-devel@lists.debian.org, moeller@debian.org

* Package name    : python-modelcif
  Version         : 1.4
* URL             : https://github.com/ihmwg/python-modelcif
* License         : MIT/X
  Programming Lang: Python
  Description     : handles mmCIF and BinaryCIF files with ModelCIF extension

 The macromolecular Crystallographic Information File format is a standard
 for the representation and description of large molecular structures like
 proteins and/or nucleic acids.
 .
 This package provides a mechanism to describe the generation of a
 theoretical model (for example, via comparative or homology model)
 a set of Python objects. This includes, if applicable
  * the templates(s) used for the modeling;
  * the alignment between the template(s) and target sequence;
  * the protocol used to generate models, such as template search,
    modeling, and model selection;
  * the actual coordinates of output models;
  * grouping of multiple models;
  * quality scores for models and/or alignments.
 .
 Once created, this set of Python objects can be written to an
 mmCIF file that is compliant with the ModelCIF extension to the
 PDBx/mmCIF dictionary, suitable for deposition in a repository such as
 ModelArchive. The files can be viewed in any regular PDBx mmCIF viewer,
 such as UCSF ChimeraX (although most viewers to date will only show
 the model coordinates, not the ModelCIF-specific metadata).
 .
 This package leverages functionality provided by the python-ihm
 package, which functions similarly, building a Python hierarchy
 and then reading/writing mmCIF files. (However, python-ihm is used
 for integrative models, and reads or writes files compliant with the
 integrative/hybrid modeling extension dictionary.) In particular, many
 python-ihm classes and modules are used in this library, for example
 the ihm.Grant and ihm.Citation classes for handling grant or citation
 information, or the ihm.dictionary module for validating files against
 the mmCIF dictionary itself.

The package will soon appear on the Debian Med salsa repository.