Windows (.NET/C#) console application to combine .pdbqt results files from a specific folder setup into more convenient collections of formats, taking into account whether oxygens are present inside of a pre-defined sphere.
Can be called from cmd.exe: VinaCarbResults [0] [1] [2]
[0]: Directory (group of poses) to enter (/*)[1]: Enzyme results to check (given*.enzyme, check/dir/pos/*.pdbqt)[2]: Pose (element of directory) to enter (/dir/*)
Set up your directories as follows:
VinaCarbResults.exe
[1].enzyme
/[1]
/[0]
/[0]/[2]
/[0]/[2]/[1].log
/[0]/[2]/[1].pdbqt
For example (for PDB: '3KLK', directory 'ENumbers', pose 'E100') after an AutoDock Vina run:
3klk.enzyme
/3klk/
/ENumbers
/ENumbers/E100
/ENumbers/E100/3klk.log
/ENumbers/E100/3klk.pdbqt
--radius 1.600 19.829 31.778 74.862
The above defines a sphere [float radius] [float x] [float y] [float z] that is checked to contain oxygens (.endsWith("O") || .endsWith("OA"))
Please see the Wiki (to the right)!