Hi, I was a little hasty as usual, but found a method to configure
the isotopic information in a molecule. However it seems to be wrong:
public class isotopes {
public static void main(String[] args) throws CDKException,
IOException {
String s1 = "[14C]CC";
String s2 = "CCC";
IsotopeFactory ifac = IsotopeFactory.getInstance
(DefaultChemObjectBuilder.getInstance());
SmilesParser sp = new SmilesParser
(DefaultChemObjectBuilder.getInstance());
IAtomContainer mol1 = sp.parseSmiles(s1);
IAtomContainer mol2 = sp.parseSmiles(s2);
ifac.configureAtoms(mol1);
ifac.configureAtoms(mol2);
for (IAtom atom : mol1.atoms()) {
System.out.println("atom.getExactMass() = " +
atom.getExactMass());
}
System.out.println("");
for (IAtom atom : mol1.atoms()) {
System.out.println("atom.getExactMass() = " +
atom.getExactMass());
}
}
}
The result of this code is
atom.getExactMass() = 12.0
atom.getExactMass() = 12.0
atom.getExactMass() = 12.0
atom.getExactMass() = 12.0
atom.getExactMass() = 12.0
atom.getExactMass() = 12.0
Firstly, what is getExactMass resturning? It doesn't look like an
isotopic mass? Shouldn't the first line ~ 14.0? How does one get the
exact mass for a given atom?
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Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84
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