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
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#Cc1c1C#N -O
results.smi should give the desired result.
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 m
