Hey folks, three short questions about the fingerprints implemented in the CDK (version 1.3.0).
The length of the BitSet created using the MACCS (Pubchem) Fingerprinter should be 166 (881). This is backed up by the corresponding getSize() method: It returns 166 (881) as length of the fingerprint the Fingerprinter calculates. But: Calculating fingerprints with these two Fingerprinters and invoking the size() method of the created BitSets returns 192 for MACCS and 896 for the Pubchem fingerprint, which is in conflict with intuition and documentation of the Fingerprinter classes. This behavior raises the following questions: 1) What happens here? 2) Where do the additional bits come from? 3) Which of the available bits are the "good" ones? Thanks in advance for your help. Kind regards Volker -- Volker Hähnke, Dipl.-Bioinf. Johann Wolfgang Goethe-University Frankfurt Chair for Chem- and Bioinformatics Beilstein-Endowed Chair for Cheminformatics Siesmayerstr. 70 60323 Frankfurt am Main, Germany ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
