deepHUNT

Hunts toxic compounds

Setup

mkdir deepHUNT
cd deepHUNT/
git init
git remote add deepHunt https://github.com/easilar/deepHUNT
git fetch deepHunt
git checkout -b localmaster deepHunt/master
git commit -am "ini commit"
git push deepHunt localmaster

Runing scripts:

cd deepHUNT/
ipython
execfile('sdf_utils/scripts/categorizeFile.py')

Once the sdf files are ready you can run maestro:

maestro17

in maestro: File -> Import Structures -> choose .sdf files
Now you have all molecules in the project table. You can view project table Window -> Project Table
Next step is to run the python scripts on all the molecules: Window -> Python Shell
This will open an ipython shell

execfile('maestro_utils/summaryScript.py')

If you accidently commit huges files, do this:

git rm --cached <hugefile>
git commit --amend -CHEAD
git push dhunt localmaster