Parity information in 0 Dimension

    If the atomic coordinates are zero then the molecule's spatial dimension is zero. The parity information is stored in the atom flag of the stereocenter.

    Setting parity information in 0 Dimension (API)

    The parity information of a single atom can be modified using the setParity(int i, int p)method of MoleculeGraphclass. For setting parities of all atoms in the molecule, the setParity (int[] p) method of MoleculeGraphclass can be used. It is important to mention that, this method is faster than setting parities with setParity(int i, int p)one by one.

    Examples: Setting parity of one atom

    // setting the first atom parity to ODD 
    boolean success = molecule.setParity(1, StereoConstants.PARITY_ODD); 
    System.out.println("Setting parity to atom 1 was "+ ((!success) ? "not" : "") + " successful"); 

    Setting parity for all atoms

    int ODD =  StereoConstants.PARITY_ODD; 
    int EVEN =  StereoConstants.PARITY_EVEN; 
    // we have a molecule with 7 atoms 
    int[] parities = new int[]{0, ODD, 0, 0, EVEN, 0, 0}; 
    // setting parities 
    boolean success = molecule.setParity(parities); 
    System.out.println("Setting parities for the whole molecule was "+ 
        ((!success) ? "not" : "")+ " successful"); 

    Getting parity information in 0 Dimension (API)

    The parity information of a 0 dimensional molecule is stored in the atom flags . It can be retrieved with the getFlags() function of the MolAtom class or with the getParity(int i) method of the MoleculeGraph class.

    Examples: Using getFlags() method

    MolAtom a = molecule.getAtom(1); 
    int f = a.getFlags(); 
    // mask flags 
    int p = f & StereoConstants.PARITY_MASK;

    Using getParity() method

    int p = molecule.getParity(1);