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? Best regards. ------------------------------------------------------------------------------ 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 [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
