I face the same issue. Em qua, 2 de dez de 2020 08:18, Antonio Jesús Banegas Luna < ajbane...@ucam.edu> escreveu:
> 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/0000-0003-1158-8877http://www.researcherid.com/rid/O-7331-2016https://scholar.google.es/citations?user=EWtHIUMAAAAJhttps://www.researchgate.net/profile/Antonio_Jesus_Banegas_Luna > > > ------------------------------ > "Este mensaje es privado y confidencial y se dirige exclusivamente a su > destinatario. Si usted recibe este mensaje por error, no debe revelar, > distribuir o copiar este e-mail. Por favor, comuníquelo al remitente y > borre el mensaje y los archivos adjuntos de su sistema. No hay renuncia a la > confidencialidad ni a ningún privilegio a causa de una transmisión > errónea o por mal funcionamiento". > > "This message is private and confidential and it is intended exclusively > for the addressee. If your receive this message by mistake, you should not > disseminate, distribute or copy this e-mail. Please inform the sender and > delete the message and attachments from your system. No confidentiality or > any privilege regarding the information is waived or lost by any > mistransmission or malfunction". > > No me imprimas si no es necesario. > Don't print me unless it's necessary. > > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
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