Automation of PaDEL and OpenBabel/iBabel
Dependencies
- Python 2.7.3
- PaDel Version
- OpenBabel 2.3.1 with Python-Bindings (py27-openbabel)
For Mac OS X Users: It's recommended that you download OpenBabel through MacPorts. There are several dependencies that OpenBabel requires, and it will be much faster this way.
sudo port install py27-openbabel
If you want to port an exisiting Python binary, simply add it to your PYTONPATH. This can be done by doing the following: (1) Load the 'python2.7' binary (default for MacPorts) (2) Type in 'import openbabel' and hit 'Enter' (3) Type in 'openbabel.file' and hit 'Enter'. This should display the working directory for the library. .../site-packages (4) Copy this directory and then use your favorite editor to ~/.profile (5) Add: export PYTHONPATH=COPIED-SITE-PACKAGES-PATH:$PYTHONPATH (6) Save and Exit.