Hi Bakary, Thanks for the scripts!
Is there a way to expand upon the Euclidean script to calculate the distance from a reference ligand spectrophore and N spectrophores from N different ligands? -- Rudy On Mon, Mar 16, 2020 at 1:46 PM Bakary N'tji Diallo <diallobaka...@gmail.com> wrote: > > If you working in python this should help you. > I wrote these scripts when using obspectrophores. "get_spectrophore.py" > will get you a compound spectrophore (tested with sdf but should work with > other obabel supported format).The second one will compute their euclidean > distances. > >
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