Hi, from the finger2.cpp source:
For each of these fragments the atoms, bonding and whether they constitute a complete ring is recorded and saved in a std::set so that there is only one of each fragment type. 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. "...so that there is only one of each fragment type..." -> FP2 does not contain fragment counts. But internally it should be possible to retain the counts you need, so you should be able to write your own fingerprint based on the finger2.cpp source. Best regards, Ernst-Georg Schmid ------------------------------------------------------------------------------ Learn Windows Azure Live! Tuesday, Dec 13, 2011 Microsoft is holding a special Learn Windows Azure training event for developers. It will provide a great way to learn Windows Azure and what it provides. You can attend the event by watching it streamed LIVE online. Learn more at http://p.sf.net/sfu/ms-windowsazure _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
