#52 Errors in MolecularFormulaManipulator calculations

Needs_Review
closed
None
5
2012-10-28
2009-07-02
No

1: The calculation of the exact mass given an elemental formula which is negative charged gives an incorrect results. That is because during the correction of the mass for negative charged EF the value charge should be in absolute value, line 589
2: The calculation of the mass number of a elemental formula is done from the mass number of each isotope and not the atomic number as in the code, line 605

Discussion

  • Egon Willighagen

    Miguel, where's the patch?

     
  • Egon Willighagen

    Applied to cdk-1.2.x.

     

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