Hi Rajarshi, I looped over all bits in the BitSet returned from the Fingerprinter using .size() as maximum value and invoked the .set(int bitIndex) method for every position.
Calling .cardinality() for the BitSet after this process returned 192 for MACCS and 896 for the Pubchem fingerprint. 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 Am 19.07.2010 um 13:32 schrieb Rajarshi Guha: > 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
