Hi Maria, Not all fingerprint support the "RAW" option and Count options.
John On Fri, 21 Feb 2020 at 09:31, Maria Sorokina <[email protected]> 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 > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user >
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