Yeah, see 2nd reply, as I realized the same thing after John's email... So, no they are not. In the past we frequently had to reculate FPs for unit tests, and at some point we made a full test, just to see if the FP calculation changed :)
So, new CDK version, then you must recalculate Fingerprinter.java fingerprints. Egon On Wed, Nov 4, 2015 at 2:46 PM, Till Schäfer <till2.schae...@tu-dortmund.de> wrote: > Hi, > i was re-reading your answer and was wondering if you acutally answered the > question: "if the fingerprint is a graph invariant". I was asking for > something else: if the different CDK versions would produce the same > fingerprint for the same molecule. > > Regards, > Till > > Am Mittwoch, 4. November 2015, 14:37:03 schrieb Till Schäfer: >> thx for the fast answer. >> >> Viele Grüße >> Till >> >> Am Mittwoch, 4. November 2015, 14:09:54 schrieb Egon Willighagen: >> > Dear Till, >> > >> > neither. The default (oldest) CDK fingerprint is like the Daylight >> > fingerprint (using the same approach), but is not meant to be >> > identical. >> > >> > Grtz, >> > >> > Egon >> > >> > On Wed, Nov 4, 2015 at 2:05 PM, Till Schäfer >> > <till2.schae...@tu-dortmund.de> wrote: >> > > Hi, >> > > i would like to know if the daylight fingerprint should be identical for >> > > the latest CDK 1.4 and the latest CDK 1.5. Are there any changes, that >> > > cause another ordering of the features, or some feature to be detected >> > > differently? >> > > >> > > Regards, >> > > Till >> > > >> > > -- >> > > Dipl.-Inf. Till Schäfer >> > > TU Dortmund University >> > > Chair 11 - Algorithm Engineering >> > > Otto-Hahn-Str. 14 / Room 237 >> > > 44227 Dortmund, Germany >> > > >> > > e-mail: till.schae...@cs.tu-dortmund.de >> > > phone: +49(231)755-7706 >> > > fax: +49(231)755-7740 >> > > web: http://ls11-www.cs.uni-dortmund.de/staff/schaefer >> > > pgp: >> > > https://keyserver2.pgp.com/vkd/SubmitSearch.event?&&SearchCriteria=0xD84DED79 >> > > >> > > ------------------------------------------------------------------------------ >> > > _______________________________________________ >> > > Cdk-user mailing list >> > > Cdk-user@lists.sourceforge.net >> > > https://lists.sourceforge.net/lists/listinfo/cdk-user >> > >> > >> > >> > >> > -- > Dipl.-Inf. Till Schäfer > TU Dortmund University > Chair 11 - Algorithm Engineering > Otto-Hahn-Str. 14 / Room 237 > 44227 Dortmund, Germany > > e-mail: till.schae...@cs.tu-dortmund.de > phone: +49(231)755-7706 > fax: +49(231)755-7740 > web: http://ls11-www.cs.uni-dortmund.de/staff/schaefer > pgp: > https://keyserver2.pgp.com/vkd/SubmitSearch.event?&&SearchCriteria=0xD84DED79 > > ------------------------------------------------------------------------------ > > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user > -- E.L. Willighagen Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ORCID: 0000-0001-7542-0286 ImpactStory: https://impactstory.org/EgonWillighagen ------------------------------------------------------------------------------ _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
