On 16/12/2011 11:01, Marianne wrote: > Dear all, > > In order to have fingerprint of reactions, is it possible to make > fingerprint (FP2) difference between 2 (or more) compounds, ? (as daylight > finger print do in section 6.2.2 here > http://www.daylight.com/dayhtml/doc/theory/theory.finger.html ) > > More specifically, I can not find if in the description of FP2, same kind of > fragment, even finding a number of time in a molecule, is store 1 time or > each time meet as I suppose?
FP2 is designed for molecules only, not for reactions. It records, as a set bit, whether a linear fragment (up to seven atoms long) is present, however many times it occurs. It is possible to define a structural key type fingerprint to include a count for each structural feature - the MACCS fingerprint uses this. There are some comments in the code http://openbabel.svn.sourceforge.net/viewvc/openbabel/openbabel/trunk/src/fingerprints/finger3.cpp?revision=4398&view=markup but no support for difference-type reaction fingerprints. Chris ------------------------------------------------------------------------------ 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
