Optibrium

Dear All,

Is it possible to run the StarDrop models on a desktop (ie not using Pipeline pilot or similar) without opening the StarDrop program itself, such as through running a batch file?

As an example, if I routinely generate a series of SD files and want to add the StarDrop calculations to the file before passing the data to another program, is there any way to do it without opening up StarDrop, opening each file, running the models and then exporting the output?

Thanks.

Charles

Hi Charles,

The only way to run StarDrop models without using the desktop interface is using the server. This does not have to be done via Pipeline Pilot but would require a small amount of Python scripting to enable you to send the request from, and get results back to, your PC.

It would be great to know more about where the SD files are coming from and where you would like to send the resulting predictions because it may be that we are able to find a way to help hook all these things together for you?

Hi Ed,

I often generate predictions to be embedded into presentations in case they are required for discussion. In this case the compounds discussed on each slide need to be in a separate file. I would therefore normally have an SD file for each set of structures and I would import each one into StarDrop, run the predictions and then export them again. I would then embed the files (usually Excel) into the relevant slides.

I also run predictions on set of compounds where I would output the data to another program for further analysis or calculations (SpotFire, Vortex, MOE, etc), although I would typically be doing this only one file at a time.

Thanks.

Charles

Hi Charles,

It sounds like it might be good if there were a way to copy and paste structures/predictions directly into presentations?

Where you're running further calculations (e.g. MOE) it may be possible to use StarDrop's scripting capabilities to enable you to run the calculations directly from StarDrop. For this and the visualisation, with which we're doing some big new things in the next release, we should talk more this week to see what we can do to make things as easy as possible for you.

Cheers,

Ed.