Paket: python3-ihm (2.7-1)

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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