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
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