Batch submission of models to and reaping of resulting data from CASTp web server.
Requires SeleniumIDE
CASTp, which allows you to calculate the binding-pocket volume of a protein from a structure file, does not have a batch submission option, downloadable code or an executable, or an API. I was interested in seeing how the volume of a pocket changes in time during a simulation. The first script allows me to submit many models to CASTp and save their submission Ids, which I use in the second script to download the results en masse.
Note that this script is quite basic and will not prepare your data for you for submission. It has a basic loop so cut your data into single-MODEL PDB files and name them in alphanumeric succession.
Note that there are pauses built into the scripts in order to play nice with CASTp's bandwidth. Please do not shorten these. So far I've done about 250 "models" at a time (a model from each ns of my quarter microsecond simulation).