cheminfomatics
Scripting Vortex
31/10/11 07:52
I’m finding that I using Vortex more and more in my day job, it is an excellent application for displaying and exploring large or complex datasets. In fact the only issue is getting data into Vortex. It is possible to save the dataset in sdf format and then use other applications to generate addition fields, but I end up with multiple copies of the datasets as I use different applications to calculate descriptors or properties, and it is not always easy to merge them. Since all the applications I want to use have a command line interface I thought this might be an ideal opportunity to try scripting Vortex to send the structures to an external application and import the results.
Here are the details of the first few scripts.
Here are the details of the first few scripts.
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