2010/9/23 Björn Grüning <bjoern.gruen...@pharmazie.uni-freiburg.de>: > 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?
Well, I suppose it could be used for that. Whether the result would useful in a particular context would need some testing. I guess this would be something for Open Babel itself, but if you implement it in Python we could certainly add it to our Python example code page. > 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
