Package qsardes.cdk

Class CdkBuilder

java.lang.Object

qsardes.cdk.CdkBuilder

public final class CdkBuilder
extends Object

This class runs CDK descriptors calculation and harmonize the returned values as String maps.

Constructor Summary

Constructors

Constructor	Description
CdkBuilder(org.openscience.cdk.qsar.IMolecularDescriptor descr, Object[] param, AbstractMoleculeBuilder mol_build)	Constructs CDK descriptors calculator.

Method Summary

Modifier and Type	Method	Description
Map<String,String>	calc_descr_expl_hydrogens()	Calculates CDK descriptor values using explicit hydrogens.
Map<String,String>	calc_descr_impl_hydrogens()	Calculates CDK descriptor values using implicit hydrogens.

Methods inherited from class java.lang.Object

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

Constructor Details

CdkBuilder

public CdkBuilder(org.openscience.cdk.qsar.IMolecularDescriptor descr,
 Object[] param,
 AbstractMoleculeBuilder mol_build)

Constructs CDK descriptors calculator.

Parameters:

descr - CDK descriptor class.

param - CDK descriptor parameters.

mol_build - Molecular builder representation.

Method Details

calc_descr_impl_hydrogens

public Map<String,String> calc_descr_impl_hydrogens()

Calculates CDK descriptor values using implicit hydrogens.

Returns:

Descriptor values mapped as name:value.

calc_descr_expl_hydrogens

public Map<String,String> calc_descr_expl_hydrogens()

Calculates CDK descriptor values using explicit hydrogens.

Returns:

Descriptor values mapped as name:value.