@Deprecated public class AromaticityCalculator extends Object
|Constructor and Description|
|Modifier and Type||Method and Description|
public static boolean isAromatic(IRing ring, IAtomContainer atomContainer)
moleculefor 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.
ring- the ring to test
atomContainer- the AtomContainer the ring is in
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