ambit2.reactions.rules.scores

Class MolecularComplexity

java.lang.Object

ambit2.reactions.rules.scores.MolecularComplexity

public class MolecularComplexity
extends Object

Field Summary

Fields

Modifier and Type	Field and Description
protected List<Double>	atomComplexities
protected AtomComplexity	atomComplexityCalculator
protected org.openscience.cdk.interfaces.IAtomContainer	target

Constructor Summary

Constructors

Constructor and Description
MolecularComplexity()

Method Summary

Modifier and Type	Method and Description
double	calcMolecularComplexity01() Proudfood paper, CM = sum{CA_i}
double	calcMolecularComplexity02() Proudfood paper, CM* = log(sum{2^CA_i})
List<Double>	getAtomComplexities()
AtomComplexity	getAtomComplexityCalculator()
org.openscience.cdk.interfaces.IAtomContainer	getTarget()
static int	numberOfStereoElements(org.openscience.cdk.interfaces.IAtomContainer mol)
static int	numberOfTetrahedralStereoElements(org.openscience.cdk.interfaces.IAtomContainer mol)
void	setAtomComplexities(List<Double> atomComplexities)
void	setAtomComplexityCalculator(AtomComplexity atomComplexityCalculator)
void	setTarget(org.openscience.cdk.interfaces.IAtomContainer target)
static double	weightedNumberOfStereoElements(org.openscience.cdk.interfaces.IAtomContainer mol)

Methods inherited from class java.lang.Object

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

Field Detail

target

protected org.openscience.cdk.interfaces.IAtomContainer target

atomComplexityCalculator

protected AtomComplexity atomComplexityCalculator

atomComplexities

protected List<Double> atomComplexities

Constructor Detail

MolecularComplexity

public MolecularComplexity()

Method Detail

getTarget

public org.openscience.cdk.interfaces.IAtomContainer getTarget()

setTarget

public void setTarget(org.openscience.cdk.interfaces.IAtomContainer target)

getAtomComplexityCalculator

public AtomComplexity getAtomComplexityCalculator()

setAtomComplexityCalculator

public void setAtomComplexityCalculator(AtomComplexity atomComplexityCalculator)

getAtomComplexities

public List<Double> getAtomComplexities()

setAtomComplexities

public void setAtomComplexities(List<Double> atomComplexities)

calcMolecularComplexity01

public double calcMolecularComplexity01()

Proudfood paper, CM = sum{CA_i}

Returns:

calcMolecularComplexity02

public double calcMolecularComplexity02()

Proudfood paper, CM* = log(sum{2^CA_i})

Returns:

numberOfStereoElements

public static int numberOfStereoElements(org.openscience.cdk.interfaces.IAtomContainer mol)

weightedNumberOfStereoElements

public static double weightedNumberOfStereoElements(org.openscience.cdk.interfaces.IAtomContainer mol)

numberOfTetrahedralStereoElements

public static int numberOfTetrahedralStereoElements(org.openscience.cdk.interfaces.IAtomContainer mol)