org.jmol.smiles
public class SmilesAromatic extends Object
Constructor and Description |
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SmilesAromatic() |
Modifier and Type | Method and Description |
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private static boolean |
addNormal(Vector3f vTemp,
Vector3f vMean,
float maxDev) |
private static boolean |
checkStandardDeviation(Vector3f[] vNorms,
Vector3f vMean,
int n,
float cutoff) |
(package private) static float |
getNormalThroughPoints(JmolNode pointA,
JmolNode pointB,
JmolNode pointC,
Vector3f vNorm,
Vector3f vAB,
Vector3f vAC) |
static boolean |
isFlatSp2Ring(JmolNode[] atoms,
BitSet bsSelected,
BitSet bs,
float cutoff)
3D-SEARCH aromaticity test.
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public static final boolean isFlatSp2Ring(JmolNode[] atoms, BitSet bsSelected, BitSet bs, float cutoff)
atoms
- a set of atoms with coordinate positions and associated bonds.bs
- a bitset of atoms within the set of atoms, defining the ringbsSelected
- must not be nullcutoff
- an arbitrary value to test the standard deviation against.
0.01 is appropriate here.private static final boolean checkStandardDeviation(Vector3f[] vNorms, Vector3f vMean, int n, float cutoff)