> 2) Both WeightDescriptor and getCanonicalMass gave sometimes one or more H > atom less molecular weight. > For example, getCanonicalMass of "CN(CC2=CC=CO2)C1=CC=CC=C1" gives 186.23, > It should be 187.23 (C12H13NO). > Since analyseAtomContainer at the same class of getCanonicalMass gives the > correct formula, > > 397: mass += ac.getAtom(f).getHydrogenCount() * > getCanonicalMass(h); > > could not count exact Hydrogen number. > > How about calculation of getCanonicalMass using the same algorithms with > analyseAtomContainer?
I changed the code to use the same algorithm; MFAnalyser now gives correct formula and canonical mass for your smiles. Stefan > > getMass() and getNaturalMass() are also including the same problems. > > Thanks in advance. > > > Takayuki KOTANI > > > > > ------------------------------------------------------------------------- > Using Tomcat but need to do more? Need to support web services, security? > Get stuff done quickly with pre-integrated technology to make your job > easier Download IBM WebSphere Application Server v.1.0.1 based on Apache > Geronimo > http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 > _______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user -- Stefan Kuhn B. Sc. M. A. Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de) Zülpicher Str. 47, 50674 Cologne Tel: +49(0)221-470-7428 Fax: +49 (0) 221-470-7786 My public PGP key is available at http://pgp.mit.edu ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys - and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
