Hi everyone I am using cdk-20060714.jar I have some requests for cdk improvement.
1) RuleOfFiveDescriptor uses WeightDescriptor for calculation of molecular weight. However it does not give IUPAC official masses published in Pure Appl. For example, WeightDescriptor uses 1.00782504 for H mass, but IUPAC official mass is 1.00794. I think that using getCanonicalMass() at Class MFAnalyser instead of WeightDescriptor is a good solution. 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? 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
