isAromatic
@TestMethod(value="testIsAromatic_IRing_IAtomContainer")
public static boolean isAromatic(IRing ring,
IAtomContainer atomContainer)
Tests the ring
in the molecule
for aromaticity. Uses the
Hückel rule (4n + 2) pie electrons. sp2 hybridized C contibute 1 electron non
sp2 hybridized heteroatoms contribute 2 electrons (N and O should never be sp in
or anything else in a ring and d electron elements get to complicated)
sp2 hybridized heteroatoms contribute 1 electron hybridization is worked out by
counting the number of bonds with order 2. Therefore sp2 hybridization is assumed
if there is one bond of order 2. Otherwise sp3 hybridization is assumed.
- Parameters:
ring
- the ring to testatomContainer
- the AtomContainer the ring is in
- Returns:
- true if the ring is aromatic false otherwise.