Sure! That what the obspectrophores_euclidean.py does. It supports sdf with multiple compounds.
On Mon, 16 Mar 2020 at 20:06, Rudy Richardson <rjr...@umich.edu> wrote: > 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. >> >> -- Bakary N’tji DIALLO PhD Student (Bioinformatics) <http://linkedin.com/in/bakarydiallo>, Research Unit in Bioinformatics (RUBi) <https://rubi.ru.ac.za/> Mail: diallobaka...@gmail.com | Skype: diallobakary4 Tel: +27798233845 | +223 74 56 57 22 | +223 97 39 77 14
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