Package qsardes.descriptor.qsarwb

Class QsarWBConstitutional

java.lang.Object

qsardes.descriptor.DescriptorConstitutional

qsardes.descriptor.qsarwb.QsarWBConstitutional

All Implemented Interfaces:

Descriptor

public final class QsarWBConstitutional
extends DescriptorConstitutional

Constitutional descriptors (QSAR-WB Descriptors).

Calculates constitutional descriptors.

Returns

S# - Sum of atomic #.
M# - Mean of atomic #.

# is Z = atomic number, v = van der Waals volume, se = Sanderson atomic electronegativity, pe = Pauling atomic electronegativity, are = Allred-Rochow atomic electronegativity, p = atomic polarizability, i = atomic first ionization potential,

Note: all weights are scaled by atom carbon.

Constructor Summary

Constructors

Constructor	Description
QsarWBConstitutional()

Method Summary

Modifier and Type	Method	Description
protected List<Map<String,AtomConstFunctionCall>>	get_weights_list()

Methods inherited from class qsardes.descriptor.DescriptorConstitutional

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

QsarWBConstitutional

public QsarWBConstitutional()

Method Details

get_weights_list

protected List<Map<String,AtomConstFunctionCall>> get_weights_list()

Specified by:

get_weights_list in class DescriptorConstitutional