[Cdk-devel] [ cdk-Patches-3133923 ] Assign proper isotopic information when mass num available

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Patches item #3133923, was opened at 2010-12-09 19:39
Message generated for change (Tracker Item Submitted) made by rajarshi
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Category: cdk-1.4.x
Group: Needs Review
Status: Open
Resolution: None
Priority: 8
Private: No
Submitted By: Rajarshi Guha (rajarshi)
Assigned to: Egon Willighagen (egonw)
Summary: Assign proper isotopic information when mass num available

Initial Comment:
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

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