#193 More general stereochemistry framework

Needs_Review
closed
nobody
master (162)
5
2012-10-28
2010-05-03
No

This patch generalizes the stereochemistry framework which is now focusing on IAtomParity.

  • introducing IStereoElement, a super class indicating some form of molecular stereo chemistry
  • IAtomParity extends IStereoElement
  • IAtomContainer no longer has get/set of IAtomParity
  • IAtomContainer now takes a list of IStereoElement's
  • Added the helper method AtomContainerManipulator.getAtomParity(IAtomContainer, IAtom) to
    ease transition

The idea is that later patches (on which I am working) will introduce subinterfaces, like:

ILigancyFourChirality: CLOCK_WISE, ANTI_CLOCK_WISE (used by e.g. SMILES),
ICisTransIsomerism: E, Z,
IAxialChirality, and
IHelicalChirality.

Discussion

  • Rajarshi Guha

    Rajarshi Guha - 2010-05-16

    Looks good. Applied to master and pushed

     
  • Rajarshi Guha

    Rajarshi Guha - 2010-05-16

    Looks good. Applied to master and pushed

     

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