calculating exact molare masses using the cdk 1.3.1

I needed a simple way to calculate the exact mass for a couple of millions compounds and so decided to give it another try with the CDK.

After googleing a bit I found something what put me in the right direction and worked with the current version of the cdk, so it was rather simple


class ConvertInchi {

/**
* converts an inchi code to a molare mass
* @param inchi
* @return
*/
public static double convertInchiToMolareMass(String inchi) {

IMolecularFormula moleculeFormula = MolecularFormulaManipulator.getMolecularFormula(convertInchiToMolecularFormula(inchi),DefaultChemObjectBuilder.getInstance())

return MolecularFormulaManipulator.getTotalExactMass(moleculeFormula)

}

/**
*
* converts an inchi to a molecular formula
* @param
inchi
* @return
*/
public static String convertInchiToMolecularFormula(String inchi) {
return inchi.split("/")[1]

}
}