I've added a warning in the doc, there was already a warning on MACCS 166 keys.
https://github.com/cdk/cdk/commit/82cb4f8d49283e117696f40d09538c70790a18fd On Thu, 20 Feb 2020 at 15:20, John Mayfield <john.wilkinson...@gmail.com> wrote: > *wrote :-) > > On Thu, 20 Feb 2020 at 15:20, John Mayfield <john.wilkinson...@gmail.com> > wrote: > >> Only *Fingerprinter* or *ExtendedFingerprint* obey this transitivity >> property. >> >> Relevant post I wrong in 2015: >> https://nextmovesoftware.com/blog/2015/02/16/for-every-fingerprint-optimisation-there-is-an-equal-and-opposite-fingerprint-deterioration/ >> >> On Thu, 20 Feb 2020 at 10:44, nicepeopleproject < >> nicepeopleproj...@gmail.com> wrote: >> >>> Hello! >>> I'm trying to realize substructure search. As I understand, the >>> ShortestPathFingerprinter is suitable for this. I ran into the following >>> problem. I attach two file(in molecules.zip). when using butane.mol as >>> query, should find ciclopentane.mol. When i found BitSet for butane i got: >>> {115, 503, 540, 653, 893} >>> {115, 503, 542, 653, 893} - for ciclopentane. >>> So i cannot find ciclopentane. Is there a way to make it work? >>> >>> -- >>> С уважением, >>> Николаев Артём >>> _______________________________________________ >>> Cdk-user mailing list >>> Cdk-user@lists.sourceforge.net >>> https://lists.sourceforge.net/lists/listinfo/cdk-user >>> >>
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