Python is a wonderful tool for my daily routine: I write most of my script with it.
For detailed reasons,Bosco
will certainly be more convincing.
- From a mol2 file to Gaussian input (or any other ab initio package) [py]
- To extract the optimized geometry from a Gaussian output [py]
- ... and submit a series of single points (in this case, to get RESP atomic charges) [py]
- Setup a series of H* jobs [py]
- Get the AUE + RMS of a table [py]
- Run a series of Fourier decomposition via gnuplot [py]
- Formate a data file into contour file (for plotting with gnuplot) [py]
- Submit a whole bunch of jobs on a queue --- to be combined with
time module for a
super result ! [py]
Some lines in Latex to obtain a periodic table (the first four lines).
A very short program in C, that computes the Randic indice from a mol2 file
can be found here.