XPost: linux.debian.devel

Package: wnpp
Severity: wishlist
Owner: Steffen Moeller <[email protected]>
X-Debbugs-Cc: [email protected], [email protected]

* 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.

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