Some Computational Chemistry Related Python Scripts
This page contains some Python scripts I've made. To use
them you need a Python interpreter. Get one for free at
The scripts should be compatible with the Python 2 series,
and will not work with Python 3.
For comments/suggestions, mail me.
Feel free to download and use:
- Creates a Jmol script for
visualizing vectors. Created with visualization of magnetically induced
currents in molecules using
GIMIC in mind, but can of course be used for any sort of vector data.
The .tar.gz contains a small tutorial and example files in addtion to the .py
- aoforce2g94.py v1.41 (31.10.2008)
- Converts Turbomole aoforce
output to a Gaussian94 format. Various programs
can then be used to animate the vibrations.
Tested with Jmol 11.6.1, Molekel 4.3, Molden 5.0.
Now extracts also symmetry labels.
- aoforce2hc.py v1.0 (18.2.2003)
- Converts Turbomole aoforce output to a HyperChem
script file. This can be executed after importing the coordinates to HC to view the
- hin2pdbq.py v1.0 (25.11.2009)
- Converts a HyperChem .hin-file to a PDBQ-file for for example
- hin2mol2.py v0.995 (22.3.2002)
- Converts a HyperChem .hin-file to a Tripos MOL2-file.
- moscomb.py v0.2 (18.9.2006)
- Combines two Turbomole molecular orbital files into one. Useful for
creating an initial guess for a system combined of two fragments. Should be
especially useful for combining fragments with open shell centres
(this was at least why I wrote it :-) And yes, it could be much prettier...
- coord2dalmol.py v0.1 (31.1.2008)
- Converts a Turbomole coord file to a
Dalton type MOLECULE file. Quite preliminary.
- radfrompdb.py v0.9 (5.12.2009)
- Parses a PDB file with the purpose of adding standard radii for the atoms.
- xmakemol-hbonds.patch (18.9.2014)
- A patch that improves upon the hydrogen bond detection algorithm in
XMakemol 5.16. To apply, just execute
patch < xmakemol-hbonds.patch in the source directory and (re)compile.
(Yes, I know it's not a Python script!)