Minimizing concatenated SDF file?

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Posts: 4
Joined: Mon Jun 08, 2020 3:57 pm
Full Name: Rudy J. Richardson
Organization: University of Michigan

Minimizing concatenated SDF file?

Post by Hypersphere »

I have just started using WebMO. I see that it is, of course, possible to run a QM energy minimization on a single molecule that is either built within the WebMO interface or uploaded from a file. However, is it possible to minimize a set of molecules in a concatenated SDF file in an automatic way, one compound after another? If so, could this be done in the free version, or would it require the Pro or Enterprise version?


Posts: 51
Joined: Sat May 30, 2020 3:00 pm
Full Name: JR Schmidt
Organization: WebMO, LLC

Re: Minimizing concatenated SDF file?

Post by schmidt »

WebMO is not currently constructed to allow for the automated execution of multiple jobs / multiple structures. This will be possible in the future via our Python interface.

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