Chemistry Programs - Python

Python scripts. The code can be freely used and copied. About distribution or modification, please send me an email at felix300 _ gmx.at

energy_plot.py

Quick plotting of energy schemes using the functionality of Matplotlib / pylab.

For plotting run energy_plot_example.py. Change the script according to your needs.

Energy values are added by hand or potentially by a different script.

For more information see: 1

Aside from python, the free Matplotlib / pylab package is needed.

Downlad the package and example scripts (version: 2008-02-28)

hueckel.py, hueckel_graphics.py

Package for doing Hückel calculations.

Molecules in any format supported by open babel can be read in.
Hückel energies and MOs are calculated.
There is graphics support for showing the energy scheme.

For more information see: 1, 2

For running the program, python with its numpy and openbabel/Python packages are needed.

Downlad the package (version: 2007-09-04)
Downlad example structures (version: 2007-09-04)