#300 Assign proper isotopic information when mass num available

Accepted
closed
cdk-1.4.x (181)
8
2012-10-28
2010-12-10
No

Currenrtly the configureAtoms method of IsotopeFactory assigns the major isotope to all atoms in a molecule, even if the atom specifically has a mass number that is not the corresponding major isotope. So in a SMILES string CC[14C]CC, all atoms get a mass number of 12 and the corresponding exact mass, which is wrong.

The current patch fixes this and also includes a test case

Discussion

  • Egon Willighagen

    Could find nothing wrong :) Applied. Thanx, nice simple, clean patch.

     

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