Package com.actelion.research.chem.prediction

Class GlobularityCalculator

java.lang.Object

com.actelion.research.chem.prediction.GlobularityCalculator

public class GlobularityCalculator
extends java.lang.Object

Constructor Summary

Constructors

Constructor	Description
GlobularityCalculator()

Method Summary

Modifier and Type	Method	Description
static double	assessGlobularity(ConformerSet cs)	Generates conformers from a 2D- or 3D-molecule and then calculates the globularity (flat=0, round=1) from the conformer's atom coordinates.
static double	assessGlobularity(StereoMolecule mol, int maxConformerCount)	Generates conformers from a 2D- or 3D-molecule and then calculates the globularity (flat=0, round=1) from the conformer's atom coordinates.
static double	assessGlobularityFromSVD(Conformer conf)	Calculates the globularity of a conformer (flat=0, round=1) from 3D coordinates

Methods inherited from class java.lang.Object

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

Constructor Detail

GlobularityCalculator

public GlobularityCalculator()

Method Detail

assessGlobularity

public static double assessGlobularity(StereoMolecule mol,
                                       int maxConformerCount)

Generates conformers from a 2D- or 3D-molecule and then calculates the globularity (flat=0, round=1) from the conformer's atom coordinates.

Parameters:

mol - molecule used to generate conformers

maxConformerCount - maximum number of conformers to generate

Returns:

globularity (flat=0, round=1)

assessGlobularity

public static double assessGlobularity(ConformerSet cs)

Generates conformers from a 2D- or 3D-molecule and then calculates the globularity (flat=0, round=1) from the conformer's atom coordinates.

Parameters:

cs - conformer set from which to calculate and average the globularity

Returns:

globularity (flat=0, round=1)

assessGlobularityFromSVD

public static double assessGlobularityFromSVD(Conformer conf)

Calculates the globularity of a conformer (flat=0, round=1) from 3D coordinates

Parameters:

conf -

Returns: