On Tue, Jun 3, 2008 at 9:26 AM, Robert Stones <[EMAIL PROTECTED]> wrote:
> Using CDK are there methods for generating a SMILES from a structural
> formula string
Like a deterministic structure generator?
> and calculate the mass from the structural formula.
IMoleculeFormula formula =
MolecularFormulaManipulator.getMajorIsotopeMolecularFormula("CH4",
DefaultChemObjectBuilder.getInstance());
double monoisotopicMass =
MolecularFormulaManipulator.getTotalExactMass(formula);
Egon
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