Package qsardes.molecule

Class MoleculeBuilderQsarME

java.lang.Object

qsardes.molecule.AbstractMoleculeBuilder

qsardes.molecule.MoleculeBuilderQsarME

public final class MoleculeBuilderQsarME
extends AbstractMoleculeBuilder

This class builds a QSAR-ME Profiler compliant molecular representation.

Constructor Summary

Constructors

Constructor	Description
MoleculeBuilderQsarME(String smiles)	Constructs a molecular representation QSAR-ME Profiler 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

MoleculeBuilderQsarME

public MoleculeBuilderQsarME(String smiles)
                      throws Exception

Constructs a molecular representation QSAR-ME Profiler compliant.

Parameters:

smiles - Molecular SMILES.

Throws:

Exception