Uni-pKa protonation container

This is an apptainer image to predict protonation states of small molecules be means of Uni-pKa. It was developed to integrate Uni-pKa model into the autiomated docking pipeline provided by EasyDock.

To run predictions outside of EasyDock you may use the command

apptainer run unipka.sif protonate -i input.smi -o output.smi

It may be necessaru to mount directories where input and output files are located. Use argument -B /path/to/dir

The script will automatically use GPU if it will be detected in a system.

To make prediction for different pH, change the argument --pH (default is 7.4)

apptainer run unipka.sif protonate -i input.smi -o output.smi --pH 8

There is an option `-c/--ncpu` to control the number of CPUs used. By default all CPUs will be used.