chemcoord 1.1.0

# 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.