Package qsardes.descriptor.qsarwb

Class QsarWBRingCount

java.lang.Object

qsardes.descriptor.DescriptorRingCount

qsardes.descriptor.qsarwb.QsarWBRingCount

All Implemented Interfaces:

Descriptor

public final class QsarWBRingCount
extends DescriptorRingCount

Ring count descriptors (QSAR-WB Descriptors).

Calculates ring count descriptors.

Returns

nRing - rings count.
n#Ring - #-membered rings count.
nG12Ring - Greater than 12-membered rings count.

nHeteroRing - Rings containing heteroatoms (N, O, P, S, or halogens) count.
n#HeteroRing - #-membered rings containing heteroatoms (N, O, P, S, or halogens) count.
nG12HeteroRing - Greater than 12-membered rings containing heteroatoms (N, O, P, S, or halogens) count.

# is the member number spanning from 3 to 12.

nFRing - Fused rings count.
nF*Ring - *-membered fused rings count.
nFG12Ring - Greater than 12-membered fused rings count.

nTRing - Rings count (including counts from fused rings).
nT*Ring - *-membered rings count (including counts from fused rings).
nTG12Ring - Greater than 12-membered rings count (including counts from fused rings).

nFHeteroRing - Fused rings containing heteroatoms (N, O, P, S, or halogens) count.
nF*HeteroRing - *-membered fused rings containing heteroatoms (N, O, P, S, or halogens) count.
nFG12HeteroRing - Greater than 12-membered fused rings containing heteroatoms (N, O, P, S, or halogens) count.

nTHeteroRing - Rings containing heteroatoms (N, O, P, S, or halogens) count (including counts from fused rings).
nT*HeteroRing - *-membered rings containing heteroatoms (N, O, P, S, or halogens) count (including counts from fused rings).
nTG12HeteroRing - Number of Greater than 12-membered rings containing heteroatoms (N, O, P, S, or halogens) count (including counts from fused rings).

* is the member number spanning from 4 to 12.

Constructor Summary

Constructors

Constructor	Description
QsarWBRingCount()

Method Summary

Modifier and Type	Method	Description
protected org.openscience.cdk.interfaces.IRingSet	get_t_ring_set(org.openscience.cdk.interfaces.IAtomContainer iac)

Methods inherited from class qsardes.descriptor.DescriptorRingCount

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

QsarWBRingCount

public QsarWBRingCount()

Method Details

get_t_ring_set

protected org.openscience.cdk.interfaces.IRingSet get_t_ring_set(org.openscience.cdk.interfaces.IAtomContainer iac)
                                                          throws org.openscience.cdk.exception.CDKException

Specified by:

get_t_ring_set in class DescriptorRingCount

Throws:

org.openscience.cdk.exception.CDKException