scripts to send requests to Opal-based server

[tevang]

Hi Sargis,

Which python scripts send AutoDock jobs to the opal-based server, check status and fetch the results? I 'm writing code to do some analyses on the local computer cluster and would like to avoid installing the whole PyRx package on every node. I believe a script like ApbsClient.py in APBS package would be ideal for this case. If not available perhaps I could adapt the python scripts in PyRx to do what I need.

thanks,
Tom

[sargis]

Hi Tom,

I recommend Opal Toolkit Python Reference Guide which has well written Developers Guide. I started with a generic Python client from there and built more complex app from there.

Since you have local computer cluster available, I would recommend running AutoDock on a local cluster rather than using remote web services. See "How to run PyRx on a server?" from http://pyrx.scripps.edu/faq for more info.

Please let me know if you have questions.
Sargis

[tevang]

Hi Sargis,

Yes I know about the batch-mode supported by PyRx but the calculations cannot be parallelized, it's pretty complicated to describe why. I'm using at the moment 4 computers and each of them does hundreds of docking runs. So I thought by submitting them to Opal-based server I would gain some speed. I've read through GenericServiceClient.py script in opal-py but I thought if you had any python scripts to submit, poll and fetch the results I would save time from scripting.

thanks,
Tom