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Python module for dealing with chemical coordinates.

Project 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.

Release History

Release History

This version
History Node

1.2.0

History Node

1.1.0

History Node

1.0.0

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File Name & Checksum SHA256 Checksum Help Version File Type Upload Date
chemcoord-1.2.0-py2.py3-none-any.whl (60.3 kB) Copy SHA256 Checksum SHA256 py2.py3 Wheel Jun 19, 2016

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