Metadata-Version: 1.1
Name: dockerasmus
Version: 0.1.1
Summary: An easy to use docking library.
Home-page: https://gitlab.com/althonos/dockerasmus
Author: Martin Larralde
Author-email: martin.larralde@ens-cachan.fr
License: GPLv3
Description: dockerasmus
        =======================================
        *docking itself through university*
        
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        Introduction
        ------------
        
        ``dockerasmus`` is a version-agnostic Python module that was created
        to quickly solve docking problems, as part of a Python assignment from
        the M1 BIBS of the Université Paris-Saclay.
        
        ``dockerasmus`` provides a generic implementation of a scoring function,
        which can be used with several *components* to compute the score of
        a docking conformation involving two proteins. It is backend agnostic, and
        every scoring component can be rewritten with any library supporting
        ``numpy`` arrays.
        
        
        
        Example
        -------
        
        Use ``dockerasmus`` to compute the score of the barnase-barstar complex
        using the scoring function defined by `Cornell et al
        <http://dx.doi.org/10.1021/ja00124a002>`_:
        
        .. code:: python
        
            from dockerasmus.pdb import Protein
            from dockerasmus.score import ScoringFunction, components
        
            # Import the pdb files (supports gzipped files or plain .pdb)
            barnase = Protein.from_pdb_file("tests/data/barnase.native.pdb.gz")
            barstar = Protein.from_pdb_file("tests/data/barstar.native.pdb.gz")
        
            # Create a scoring function with two components
            scoring_function = ScoringFunction(components.LennardJones,
                                               components.Coulomb)
        
            # Call the scoring function on the barnase (receptor)
            # and the barstar (ligand)
            scoring_function(barnase, barstar)  # -84.94...
        
        
        API
        ---
        
        ``dockerasmus`` provides several submodules:
        
        * a parser & object model for the Protein Data Bank (``dockerasmus.pdb``)
        * a scoring library (``dockerasmus.score``)
        * a soft 3D engine for spatial transformations (``dockerasmus.spatial``)
        
        See the `API reference <http://dockerasmus.readthedocs.io/en/latest/api/>`_
        from the online documentation to get more details.
        
        
        License
        -------
        
        ``dockerasmus`` is fully open-source and is released under the GPLv3.
        
Keywords: bioinformatics,docking,protein,PDB,structural,biology
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: Operating System :: OS Independent
