Mmm... time to update my book to discuss this :) Egon
On Fri, Feb 21, 2020 at 10:35 AM John Mayfield <john.wilkinson...@gmail.com> wrote: > Hi Maria, > > Not all fingerprint support the "RAW" option and Count options. > > John > > On Fri, 21 Feb 2020 at 09:31, Maria Sorokina <maria.ssorok...@gmail.com> > wrote: > >> Dear community, >> >> It is decidedly substructure search and fingerprinting period of the year! >> >> I want to create (to store) raw fingerprints of a range of different >> fingerprint types for a big number of complex molecules (natural products). >> >> For example this: >> >> PubchemFingerprinter pubchemFingerprinter = new PubchemFingerprinter( >> SilentChemObjectBuilder.getInstance() ); >> >> System.out.println(pubchemFingerprinter.getRawFingerprint(myAtomContainer)); >> >> For all my molecules I am getting an" UnsupportedOperationException", >> which according to the documentation reflects only the fact that the >> fingerprinter >> cannot produce the raw fingerprint. >> I am using the latest (2.3) version of the CDK. >> Can anybody help me with this issue? >> >> >> Kind regards, >> Maria >> >> >> Dr. Maria Sorokina >> Steinbeck Research Group >> Analytical Chemistry - Cheminformatics and Chemometrics >> Friedrich-Schiller-University Jena, Germany >> http://cheminf.uni-jena.de >> >> _______________________________________________ >> Cdk-user mailing list >> Cdk-user@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/cdk-user >> > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user > -- Hi, do you like citation networks? Already 51% of all citations are available <https://i4oc.org/> available for innovative new uses <https://twitter.com/hashtag/acs2ioc>. Join me in asking the American Chemical Society to join the Initiative for Open Citations too <https://www.change.org/p/asking-the-american-chemical-society-to-join-the-initiative-for-open-citations>. SpringerNature, the RSC and many others already did <https://i4oc.org/#publishers>. ----- E.L. Willighagen Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: https://www.zotero.org/egonw ORCID: 0000-0001-7542-0286 <http://orcid.org/0000-0001-7542-0286> ImpactStory: https://impactstory.org/u/egonwillighagen
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