Metadata-Version: 2.1
Name: pdb2sql
Version: 0.5.1
Summary: PDB parser using SQL queries
Home-page: https://github.com/DeepRank/pdb2sql
Author: ['Nicolas Renaud']
Author-email: n.renaud@esciencecenter.nl
License: Apache Software License 2.0
Description: # PDB2SQL
        
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        `pdb2sql` is a Python package that leverage SQL queries to parse, manipulate and process PDB files. It provides:
        
        -   a powerful `pdb2sql` object to convert PDB data in SQL database
        -   strcuture transformation functions (rotations, translations...)
        -   useful capablities to
            -   calculate structure interface (contact atoms and residues)
            -   calculate structure similarity (iRMSD, lRMSD, FNAT, DockQ...)
        
        ## Installation
        
        ```
        pip install pdb2sql
        ```
        
        ## Documentation
        The documentation of the package alongside small tutorial can be found at :
        -  <https://pdb2sql.readthedocs.io>
        
        ## Quick Example
        
        `pdb2sql` easily allows to load a PDB file in an object. Once loaded, the data can be parsed using SQL queries. To facilitate the adoption of the tool simple methods have been developped to wrap the SQL queries in simple methods. For example obtaining the positions of all carbon, nitrogen and oxygen atoms of chain A from all residues but VAL and LEU, one can use :
        
        ```python
        from pdb2sql import pdb2sql
        pdb = pdb2sql('1AK4.pdb')
        atoms = pdb.get('x,y,z',
                        name = ['C','N', 'O'],
                        no_resName = ['VAL','LEU'],
                        chainID = 'A')
        ```
        
        
        
Keywords: PDB2SQL
Platform: UNKNOWN
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Natural Language :: English
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3.7
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Description-Content-Type: text/markdown
Provides-Extra: docs
Provides-Extra: dev
Provides-Extra: test
