Many thanks Chris, it is helpful. I see it Best regards
Marianne Le 16 déc. 2011 à 13:15, Chris Morley <c.mor...@gaseq.co.uk> a écrit : > 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 ------------------------------------------------------------------------------ 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
