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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:

## Features

  • [You can use it as a python module](
  • 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](

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]( and the [jupyter notebooks]( 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.

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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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