#621 Molecular Formula calculation for high masses

cdk-1.0.x
wont-fix
None
5
2015-01-01
2008-03-11
No

When the MassToFormulaTool has to calculate the molecular formula for high masses it takes too much time.

Discussion

  • Nobody/Anonymous

    Logged In: NO

    Seven Golden Rules!
    Tobias

     
  • Egon Willighagen

    Logged In: YES
    user_id=25678
    Originator: NO

    Tobias, Miguel already implemented your rules earlier. They should be available from cdk.formula.rules. Miguel, do you have further comments on that?

    Miguel, BTW, in respect of the bug report, what defines high masses?

     
  • John May

    John May - 2015-01-01

    Mass to formula tool is now deprecated and replaced by the much faster MolecularFormulaGenerator.

     
  • John May

    John May - 2015-01-01
    • status: open --> wont-fix
    • Group: --> cdk-1.0.x
     

Get latest updates about Open Source Projects, Conferences and News.

Sign up for the SourceForge newsletter:





No, thanks