com.hfg.chem

Class ValenceModel

java.lang.Object

com.hfg.chem.ValenceModel

public class ValenceModel
extends Object

Valence Model for assigning valence values to Atoms.

Field Summary

Fields

Modifier and Type	Field and Description
static ValenceModel	MDL_2017
static ValenceModel	MDL_Pre2017
OrderedMap<Element,OrderedMap<Integer,int[]>>	mValenceValueMap

Method Summary

Modifier and Type	Method and Description
int	calculateImplicitHCount(Atom inAtom)
int[]	getValences(Element inElement, int inCharge) Returns the values for the number of valence electrons for the element with the specified charge.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

mValenceValueMap

public OrderedMap<Element,OrderedMap<Integer,int[]>> mValenceValueMap

MDL_Pre2017

public static final ValenceModel MDL_Pre2017

MDL_2017

public static final ValenceModel MDL_2017

Method Detail

getValences

public int[] getValences(Element inElement,
                         int inCharge)

Returns the values for the number of valence electrons for the element with the specified charge. Used when calculating implicit hydrogens for a compound.

calculateImplicitHCount

public int calculateImplicitHCount(Atom inAtom)