#914 MDLV2000Reader should return IAtomContainer not IMolecule


As the format is not restricted to fully connected graphs.


  • Rajarshi Guha

    Rajarshi Guha - 2011-06-20

    To do this properly will require that ChemModel be updated to either drop MoleculeSet or else add in fields and methods for AtomContainerSets.

    I think another bug report also notes a related issue with ChemModel (ie Molecule vs AtomContainer)

    I think stresses the fact that hvaing both Molecule and AtomContainer are confusing and unecessary. We really should only have a single class

  • Egon Willighagen

    IMolecule will be dropped in the 1.6 series. Postponing this bug to master.

  • Egon Willighagen

    Crap. No patch available for this bug. Sorry :(

  • John May

    John May - 2015-01-01
    • status: open --> closed
  • John May

    John May - 2015-01-01

    IMolecule no longer exists > 1.5.x.


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