I use the program Avogadro (version1.0.3) on Linux OpenSuse 12.2. After the conformational analysis of an organic molecule I found many conformers which I want to save in a file for further ab initio analysis. For this purpose there is a python script at the following address:
http://avogadro.cc/wiki/Saveconformers.py
At the Avogadro Python terminal I typed:
>>> import Avogadro
then I pasted the script and I pressed enter.
After that the script did not run and the conformers were not saved.
Could anyone suggest me how to use the python script step by step or if there is another way to save all the conformers in a single file at Avogadro environment ?
In my system I have installed python 2.7.3 and Qmake 2.01a and Qt 4.8.1 .
1) I open the python terminal of Avogadro
2) I type: import Avogadro and then I press Enter.
3) I paste the script at the prompt of the python terminal and I pressed Enter.
After that nothing happened and I saw the python prompt with the cursor blinking.
Hi for all,
I solved the problem. Please see the script presented in the technical report that I wrote in Greek. Soon I will write details in English.
Thanks for watching.
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