Am Donnerstag, den 23.09.2010, 15:40 +0100 schrieb Noel O'Boyle: > On 23 September 2010 15:29, Chris Morley <c.mor...@gaseq.co.uk> wrote: > >> Almost perfect - you've even already added the molecule title. There's > >> one small error though. It seems that the list of fragments is not > >> cleared between molecules in a multi-molecule file. So the list of > >> fragments for the final molecule contains all of the fragments for all > >> of the other ones. > > > > Whoops! This initialization got moved so many times that it ended up > > getting lost. Now fixed, I hope. > > Looks good now. > > This feature is useful for answering the question: do the same > fragments occur in Set A as in Set B? Some programming is required, > but it's fairly easy to visualise the fragments too.
Can it be used to create reaction fingerprints? Noel, would you be interested on a pybel function for that? Or should it be implemented in openbabel directly? bjoern > - Noel > > ------------------------------------------------------------------------------ > Nokia and AT&T present the 2010 Calling All Innovators-North America contest > Create new apps & games for the Nokia N8 for consumers in U.S. and Canada > $10 million total in prizes - $4M cash, 500 devices, nearly $6M in marketing > Develop with Nokia Qt SDK, Web Runtime, or Java and Publish to Ovi Store > http://p.sf.net/sfu/nokia-dev2dev > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel -- Björn Grüning Albert-Ludwigs-Universität Freiburg Institut für Pharmazeutische Wissenschaften Pharmazeutische Bioinformatik Hermann-Herder-Strasse 9 D-79104 Freiburg i. Br. Tel.: +49 761 203-4872 Fax.: +49 761 203-6366 E-Mail: bjoern.gruen...@pharmazie.uni-freiburg.de Web: http://www.pharmaceutical-bioinformatics.org/ ------------------------------------------------------------------------------ Nokia and AT&T present the 2010 Calling All Innovators-North America contest Create new apps & games for the Nokia N8 for consumers in U.S. and Canada $10 million total in prizes - $4M cash, 500 devices, nearly $6M in marketing Develop with Nokia Qt SDK, Web Runtime, or Java and Publish to Ovi Store http://p.sf.net/sfu/nokia-dev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
