Package qsardes.descriptor.qsarme

Class QsarMERotatableBondsCount

java.lang.Object

qsardes.descriptor.DescriptorRotatableBondsCount

qsardes.descriptor.qsarme.QsarMERotatableBondsCount

All Implemented Interfaces:

Descriptor

public final class QsarMERotatableBondsCount
extends DescriptorRotatableBondsCount

Rotatable bonds count descriptors (QSAR-ME Profiler 2025).

Calculates rotatable bonds count descriptors using the CDK RotatableBondsCountDescriptor class (excludeAmides is set to false). In addition calculates the fraction of rotatable bonds.

Returns

nRotB - Rotatable bonds count, excluding terminal bonds.
nRotBt - Rotatable bonds count, including terminal bonds.
RotBFrac - Rotatable bonds fraction, excluding terminal bonds.
RotBtFrac - Rotatable bonds fraction, including terminal bonds.

Constructor Summary

Constructors

Constructor	Description
QsarMERotatableBondsCount()

Method Summary

Methods inherited from class qsardes.descriptor.DescriptorRotatableBondsCount

get_descriptor_names, get_descriptor_type, get_descriptor_values, toString

Methods inherited from class java.lang.Object

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

Constructor Details

QsarMERotatableBondsCount

public QsarMERotatableBondsCount()