Package qsardes.molecule

Class MoleculeBuilderQsarWB

java.lang.Object

qsardes.molecule.AbstractMoleculeBuilder

qsardes.molecule.MoleculeBuilderQsarWB

public class MoleculeBuilderQsarWB
extends AbstractMoleculeBuilder

This class builds a QSAR-WB Descriptors compliant molecular representation.

Constructor Summary

Constructors

Constructor	Description
MoleculeBuilderQsarWB(String smiles)	Constructs a molecular representation QSAR-WB Descriptors compliant.

Method Summary

Methods inherited from class qsardes.molecule.AbstractMoleculeBuilder

build_graph, configure_atoms, get_atom_container, get_atom_count, get_bond_count, get_graph, get_implicit_hydrogens_count, set_atom_container

Methods inherited from class java.lang.Object

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

Constructor Details

MoleculeBuilderQsarWB

public MoleculeBuilderQsarWB(String smiles)
                      throws Exception

Constructs a molecular representation QSAR-WB Descriptors compliant.

Parameters:

smiles - Molecular SMILES.

Throws:

Exception