Hi, According to this page:
http://baoilleach.webfactional.com/site_media/ob-docs/Features/Fingerprints.html#fingerprints I can use the -s option with the name of a file, e.g.: babel mymols.sdf -sSubstructure.sdf mymols_filtered.sdf will write out all the compounds in mymols.sdf that contain the group in Substructure.sdf. However, what I'd like is the opposite, i.e. to write out everything that doesn't match. I tried using -v instead of -s but this didn't work. It would also be nice if I could use a file that contained more than one entry, i.e. the file Substructure.sdf could define multiple fragments that I don't want in my molecules, rather than having to run Babel on each one separately. Would this be doable before the final release? cheers, Doug > ----- Forwarded message from baoille...@gmail.com ----- > Date: Sat, 21 Aug 2010 20:03:08 +0100 > From: Noel O'Boyle <baoille...@gmail.com> > Reply-To: Noel O'Boyle <baoille...@gmail.com> > Subject: [Open Babel] Release candidates available for testing > To: openbabel-discuss@lists.sourceforge.net > > Hello all, > > The release of Open Babel 2.3.0 is coming up soon. There have been > many changes so it would be great to get some feedback on whether the > current release candidates are working. > > These are available at > http://sourceforge.net/projects/openbabel/files/openbabel-snapshots/2010-08-03/openbabel-2.3.0b2-20100803-r3942.tar.gz/download > for Linux and > http://sourceforge.net/projects/openbabel/files/openbabel-snapshots/2010-08-18/OpenBabel2.3.0rc2_Windows_Installer.exe/download > for Windows. > > I'm responsible for the new compiling documentation, currently > available at > http://baoilleach.webfactional.com/site_media/ob-docs/Installation/install.html#compiling-open-babel. > If there are any problems with these, please let us know also. > > Regards, > Noel > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by > > Make an app they can't live without > Enter the BlackBerry Developer Challenge > http://p.sf.net/sfu/RIM-dev2dev > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > _____________________________________________________ Dr. Douglas R. Houston Scientific Programme Coordinator / Research Associate Room 3.23 Institute of Structural and Molecular Biology Michael Swann Building King's Buildings University of Edinburgh Edinburgh, EH9 3JR, UK Tel. 0131 650 7358 -- The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. ------------------------------------------------------------------------------ This SF.net Dev2Dev email is sponsored by: Show off your parallel programming skills. Enter the Intel(R) Threading Challenge 2010. http://p.sf.net/sfu/intel-thread-sfd _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
