Metadata-Version: 1.1
Name: chemcoord
Version: 1.0.0
Summary: Python module for dealing with chemical coordinates.
Home-page: https://github.com/mcocdawc/chemcoord
Author: Oskar Weser
Author-email: oskar.weser@gmail.com
License: GPL
Description: # chemcoord: A python module for coordinates of molecules
        
        ## Website
        
        The project's website is: http://chemcoord.readthedocs.org/
        
        
        ## Features
        
        * [You can use it as a python module](https://xkcd.com/353/)
        * It reliably converts from Cartesian space (xyz-files) to internal coordinates (zmat-files)
          **without** introducing dummy atoms. Even in the case of linearity.
        * The created zmatrix is not only a transformation to internal coordinates, it is a "chemical" zmatrix. 
          By chemical I mean, that e.g. distances are along bonds or dihedrals are defined as you draw them in chemical textbooks.
        * It derived from my own work and I heavily use it during the day.
          So all functions are tested and tailored around the workflow in theoretical chemistry.
        * The classes are safe to inherit from and you can easily costumize it for the needs of your project.
        
        
        ## Installation guide
        You need a working python 3.x installation together with some standard modules.
        You can use for example the [anaconda3 installer](https://www.continuum.io/downloads/)
        
        The advantage of the anaconda3 installer is that you get a lot of additional modules and programs,
        that make it really easy to work with python. 
        For example [Ipython](http://ipython.org/) and the [jupyter notebooks](http://jupyter.org/)
        I highly recommend to use those.
        
        ### Unix
        
        
        Just type in your terminal:
        ```
        pip install chemcoord
        ```
        This should also resolve all dependencies automatically.
        
        ### Windows
        
        I tested neither installation nor running the module on windows.
        As far as I know it should work as well if you use the ``pip`` manager.
        If you get it installed and running, please report it on the Github page.
        
        
Keywords: chemcoord,transformation,cartesian,internal,chemistry,zmatrix,xyz,zmat,coordinates,coordinate system
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires: numpy
Requires: pandas
Requires: copy
Requires: math
Requires: collections
Requires: os
Requires: sys
Requires: io
