Thank you very much. > On 21/11/2011 14:43, David García Aristegui wrote: >> http://openbabel.org/docs/dev/Fingerprints/fingerprints.html >> >> The following command works like a charm with Open Babel 2.3.0 (linux) >> babel mymols.fs -ifs -sN#Cc1ccccc1C#N results.smi >> >> But, if you forgot to define the smiles output file >> babel mymols.fs -ifs -sN#Cc1ccccc1C#N >> after the execution mymols.fs is empty. >> >> Is this fixed in the 2.3.1 release? > > This sort of problem is why babel is now deprecated and obabel is > recommended. Thanks for illustrating the need for this change. > http://openbabel.org/docs/2.3.1/Command-line_tools/babel.html#differences-between-babel-and-obabel > The documentation has unfortunately not all been updated yet. > > So: > > obabel mymols.fs -ifs -sN#Cc1ccccc1C#N -O results.smi > > works ok. > > obabel mymols.fs -ifs -sN#Cc1ccccc1C#N > > gives an error. > > Chris > > ------------------------------------------------------------------------------ > All the data continuously generated in your IT infrastructure > contains a definitive record of customers, application performance, > security threats, fraudulent activity, and more. Splunk takes this > data and makes sense of it. IT sense. And common sense. > http://p.sf.net/sfu/splunk-novd2d > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
