If you set all the bits in say the MACCS fp BitSet to 1 and then call cardinality(), what do you get?
On Jul 19, 2010, at 7:21 AM, Volker Hähnke wrote: > 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 ---------------------------------------------------- Rajarshi Guha | NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov ---------------------------------------------------- Science kind of takes the fun out of the portent business. -Hobbes ------------------------------------------------------------------------------ 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
