Hello,
I'm using obabel for converting smiles to 3d mol2 with --gen3D. However,
when I run the command on another machine I get a different set of
coordinates that make the rest of my script fail.
I'd like to obtain always the same coordinates and I was wondering if
obabel accepts a seed or something similar. I read about the
OB_RANDOM_SEED variable but it doesn't work for me:
$export OB_RANDOM_SEED=42
$diff <(obabel -:CCC --gen3D -oxyz) <(obabel -:CCC --gen3D -oxyz)
Did anyone face the same issue? Any idea?
Thanks
--
Antonio-J. Banegas-Luna, PhD
Structural Bioinformatics and High Performance Computing Research Group
(BIO-HPC)
ajbane...@ucam.edu
http://orcid.org/0000-0003-1158-8877
http://www.researcherid.com/rid/O-7331-2016
https://scholar.google.es/citations?user=EWtHIUMAAAAJ
https://www.researchgate.net/profile/Antonio_Jesus_Banegas_Luna
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