chemaxon.descriptors

Class BCUTGenerator

java.lang.Object

chemaxon.descriptors.MDGenerator

chemaxon.descriptors.BCUTGenerator

@PublicAPI
public class BCUTGenerator
extends MDGenerator

Descriptor generator class for the BCUT descriptor.

Since:

JChem 2.3

Author:

Miklos Vargyas

Field Summary

Fields inherited from class chemaxon.descriptors.MDGenerator

createStatistics, density, freqCount, maxNonEmptyId, maxNonEmptyPercent, minNonEmptyId, minNonEmptyPercent, molCount, sumNonEmptyPercent

Constructor Summary

Constructors

Constructor and Description
BCUTGenerator() Creates and initializes a BCUT descriptor generator object.

Method Summary

Modifier and Type	Method and Description
java.lang.String[]	generate(Molecule m, MolecularDescriptor d) Generates the BCUT descriptors for the given molecule.

Methods inherited from class chemaxon.descriptors.MDGenerator

calcFreqCount, getAverageNonZeroRatio, getBrightestMolId, getDarkestMolId, getDensityCounts, getFrequencyCounts, getMaximumBitRatio, getMinimumBitRatio, getMoleculeCount, setCreateStatistics, updateStatistics

Methods inherited from class java.lang.Object

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

Constructor Detail

BCUTGenerator

public BCUTGenerator()

Creates and initializes a BCUT descriptor generator object. One such object can be re-used to generate multiple descriptors consecutively, there is no need to create one BCUTGenerator instance for each Molecule object.

Method Detail

generate

public java.lang.String[] generate(Molecule m,
                                   MolecularDescriptor d)
                            throws MDGeneratorException

Generates the BCUT descriptors for the given molecule. New instance of the BCUT object is not allocated, the MolecularDescriptor provided as a parameter is updated (thus it has to be allocated and initialized by the client of this class).

Specified by:

generate in class MDGenerator

Parameters:

m - molecule for which the BCUT descriptor is created

d - the BCUT descriptor generated

Returns:

always null in the case of BCUT

Throws:

MDGeneratorException - in the case of any failures to generate the descriptor