Thank you! The documentation for the ShortestPathFingerprinter class says "Fingerprints allow for a fast screening step to exclude candidates for a substructure search in a database. They are also a means for determining the similarity of chemical structures.". Perhaps it’s worth removing so that there are no contradictions.
чт, 20 февр. 2020 г. в 18:28, John Mayfield <john.wilkinson...@gmail.com>: > 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 >>>> >>> -- С уважением, Николаев Артём
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