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Source: python-ihm
Section: science
Priority: optional
Maintainer: Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
Uploaders:
Steffen Moeller <moeller@debian.org>,
Ben Webb <ben@salilab.org>
Rules-Requires-Root: no
Build-Depends:
debhelper-compat (= 13),
dh-sequence-python3,
python3-setuptools,
python3-all,
swig,
python3-msgpack <!nocheck>
#Testsuite: autopkgtest-pkg-python
Standards-Version: 4.7.2
Homepage: https://github.com/ihmwg/python-ihm
Vcs-Browser: https://salsa.debian.org/med-team/python-ihm
Vcs-Git: https://salsa.debian.org/med-team/python-ihm.git
Package: python3-ihm
Architecture: any
Depends:
${shlibs:Depends},
${python3:Depends},
${misc:Depends},
python3-msgpack
Description: handles mmCIF protein structural data
This Python package assists in handling mmCIF and BinaryCIF files
compliant with the integrative/hybrid modeling (IHM) extension.
To handle non-integrative theoretical models (for example, homology
models), see the python-modelcif package which supports files compliant
with the ModelCIF extension.
.
Provided mechanisms to describe an integrative modeling application includes:
* the data used for the modeling, such as previous computional models from
comparative or integrative modeling, and experimental datasets from
X-ray crystallography, mass spectrometry, electron microscopy;
* the protocol used to generate models, such as molecular dynamics,
clustering, and rescoring;
* the actual coordinates of output models, which may be multi-scale
(including both atomic coordinates and more coarse-grained
representations), multi-state (multiple conformations and/or compositions
of the system needed to explain the input data), or ordered (such as
different points in a chemical reaction);
* grouping of multiple models into ensembles or clusters;
* validation of models, for example by scoring against data not used in the
modeling itself.
.
Once created, such a set of Python objects can be written to an mmCIF
file that is compliant with the IHMCIF extension to the PDBx/mmCIF
dictionary, suitable for deposition in the PDB-IHM repository. The files
are best viewed in a viewer that supports IHMCIF, such as UCSF ChimeraX,
although they may be partially viewable in regular PDBx mmCIF viewers
(likely only the atomic coordinates will be visible).
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