Thank you Ernst-Georg a lot, great help. I am more aware now, and I code it.
Thanks a lot Marianne Le 16 déc. 2011 à 12:48, Ernst-Georg Schmid <ernst-georg.sch...@bayer.com> a écrit : > 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
