Metadata-Version: 1.1
Name: read-structure-step
Version: 0.7.1
Summary: read_structure_step
Home-page: https://github.com/molssi-seamm/read_structure_step
Author: Eliseo Marin-R-Rimoldi
Author-email: meliseo@vt.edu
License: BSD-3-Clause
Description: ===================
        Read Structure Step
        ===================
        
        
        .. image:: https://img.shields.io/travis/molssi-seamm/read_structure_step.svg
           :target: https://travis-ci.org/molssi-seamm/read_structure_step
        .. image:: https://pyup.io/repos/github/molssi-seamm/read_structure_step/shield.svg
           :target: https://pyup.io/repos/github/molssi-seamm/read_structure_step/
              :alt: Updates
        
        
        .. image:: https://codecov.io/gh/molssi-seamm/read_structure_step/branch/master/graph/badge.svg
           :target: https://codecov.io/gh/molssi-seamm/read_structure_step
        
        .. image:: https://readthedocs.org/projects/read-structure-step/badge/?version=latest
           :target: https://read-structure-step.readthedocs.io/en/latest/?badge=latest
              :alt: Documentation Status
        
        .. image:: https://img.shields.io/pypi/v/read_structure_step.svg
           :target: https://pypi.python.org/pypi/read_structure_step
        
        Description
        ===========
        
        A SEAMM plugin to read common formats found in computational chemistry. The current version
        uses OpenBabel as an engine to parse various formats such as PDB, Mol2 or XYZ and transform
        them into the SEAMM structure format for further use in SEAMM flowcharts. 
        
        Features
        ========
        
        - Emphasis in ease-of-use and simplicity. The public interface consists of a single function.
        - Automatic file type recognition.
        - OpenBabel as an engine to parse formats, but other engines can be easily implemented.
        - Easily extensible to new formats.
        - Current support for PDB, Mol2 and XYZ files. 
        - Free software: BSD-3-Clause
        - Documentation: https://read-structure-step.readthedocs.io.
        
        Example
        -------
        
        .. code:: python
        
         import read_structure_step
         seamm_structure = read_structure_step.read("spc.xyz")
        
        Credits
        =======
        
        This package was created with Cookiecutter_ and the `molssi-seamm/cookiecutter-seamm-plugin`_ project template.
        
        .. _Cookiecutter: https://github.com/audreyr/cookiecutter
        .. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin
        
        
        =======
        History
        =======
        
        0.7.1 (2019-11-23)
        ==================
        
        * First release on PyPI.
        
Keywords: read_structure_step
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
