public class ValencyCalculator
extends java.lang.Object
Modifier and Type | Method and Description |
---|---|
static java.util.Map<java.lang.String,java.lang.Integer> |
getElementMap() |
static java.lang.String[] |
getElements() |
static java.lang.Integer |
getFreeValenceElectrons(org.openscience.cdk.interfaces.IAtomContainer m,
org.openscience.cdk.interfaces.IAtom atom,
boolean skipHydrogen) |
static java.lang.Iterable<java.lang.String> |
getKeySet() |
static int |
getSize() |
static java.lang.Integer |
getValenceElectron(org.openscience.cdk.interfaces.IAtom atom)
This method calculates the valence of an atom.
|
static int |
getValue(java.lang.String key) |
public static java.lang.Integer getValenceElectron(org.openscience.cdk.interfaces.IAtom atom) throws org.openscience.cdk.exception.CDKException
atom
- The IAtom for which the DescriptorValue is requestedorg.openscience.cdk.exception.CDKException
public static java.lang.Integer getFreeValenceElectrons(org.openscience.cdk.interfaces.IAtomContainer m, org.openscience.cdk.interfaces.IAtom atom, boolean skipHydrogen) throws org.openscience.cdk.exception.CDKException
m
- atom
- skipHydrogen
- org.openscience.cdk.exception.CDKException
public static java.lang.String[] getElements()
public static java.util.Map<java.lang.String,java.lang.Integer> getElementMap()
public static int getSize()
public static java.lang.Iterable<java.lang.String> getKeySet()
public static int getValue(java.lang.String key)
key
-