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
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