In addition to Fredrik advise, you may also want to take a look at: http://openbabel.org/wiki/Obminimize
As for fingerprints, I have found Filter-It to be more efficient than OB: http://silicos-it.be.s3-website-eu-west-1.amazonaws.com/software/software.html -- Edelmiro Moman, PhD Department of Molecular Medicine Royal College of Surgeons in Ireland POSTAL ADDRESS: L5.08 Trinity Biomedical Sciences Institute - TBSI Trinity College Dublin 152 - 160 Pearse St Dublin 2 IRELAND Phone: +353 (0)1 896 3527 On 30 August 2016 at 14:37, Fredrik Wallner <fred...@wallner.nu> wrote: > Hi, > For the second one, look at http://openbabel.org/docs/ > current/Fingerprints/fingerprints.html#id1 Even though the docs use babel > in that case, obabel is the preferred command and could be easily switched > in. So obabel mymols.sdf -sN#Cc1ccccc1C#N -O results.smi should give the > desired result. > For energy minimization, look at obabel -L minimize > > Kind regards, > Fredrik > > 29 aug. 2016 kl. 18:33 skrev Benji Horning <bdhorn...@gmail.com>: > > Hi everyone, > > I'm a new user to openbabel, and my initials goals are to do energy > minimization of small molecules and substructure searching within sdf > files. I've been trying to find good info or documentation for these uses, > but I'm having trouble finding what I'm looking for. Any help would be most > appreciated. > > Thanks! > Benjamin Horning > ------------------------------------------------------------ > ------------------ > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > > > > ------------------------------------------------------------ > ------------------ > > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > >
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