Package: wnpp Severity: wishlist Owner: Steffen Moeller <moel...@debian.org> X-Debbugs-Cc: debian-de...@lists.debian.org, moel...@debian.org
* Package name : python-ihm Version : 2.7 * URL : https://github.com/ihmwg/python-ihm * License : MIT/X Programming Lang: Python Description : handles mmCIF protein structure 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). The packaging is performed transparently on Debian Med.
