Yes, it is great, thank you a lot Noel!! An other question, is it possible to make fingerprint (FP2) difference between 2 (or more) compounds, in order to have fingerprint of reactions? (as daylight finger print do in section 6.2.2 here http://www.daylight.com/dayhtml/doc/theory/theory.finger.html )
In fact, more specifically, in the description of FP2," Chemically identical versions, (i.e. ones with the atoms listed in reverse order and rings listed starting at different atoms) are identified and only a single canonical fragment is retained." means that same fragment are store 1 time, or same kind of fragment, even finding a number of time in a molecule, is store 1 time? Sorry again for this question perhaps naive. I use command line to first check details of FP2 with some examples and option -xs, and I need help to understand how it is done Best regards, Marianne -- View this message in context: http://forums.openbabel.org/Fingerprint-of-molfile-tp4195217p4201624.html Sent from the openbabel-devel mailing list archive at Nabble.com. ------------------------------------------------------------------------------ 10 Tips for Better Server Consolidation Server virtualization is being driven by many needs. But none more important than the need to reduce IT complexity while improving strategic productivity. Learn More! http://www.accelacomm.com/jaw/sdnl/114/51507609/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
