Class CMLMolecule

java.lang.Object

org.episteme.natural.chemistry.loaders.cml.CMLMolecule

public class CMLMolecule
extends Object

DTO for CML Molecule.

Constructor Summary

Constructors

Constructor	Description
CMLMolecule()

Method Summary

Modifier and Type	Method	Description
void	addAtom(CMLAtom atom)
void	addBond(CMLBond bond)
List<CMLAtom>	getAtoms()
List<CMLBond>	getBonds()
String	getFormula()
String	getId()
String	getInchi()
String	getSmiles()
String	getTitle()
void	setFormula(String formula)
void	setId(String id)
void	setInchi(String inchi)
void	setSmiles(String smiles)
void	setTitle(String title)

Methods inherited from class Object

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

Constructor Details

CMLMolecule

public CMLMolecule()

Method Details

getId

public String getId()

setId

public void setId(String id)

getTitle

public String getTitle()

setTitle

public void setTitle(String title)

getFormula

public String getFormula()

setFormula

public void setFormula(String formula)

getInchi

public String getInchi()

setInchi

public void setInchi(String inchi)

getSmiles

public String getSmiles()

setSmiles

public void setSmiles(String smiles)

getAtoms

public List<CMLAtom> getAtoms()

addAtom

public void addAtom(CMLAtom atom)

getBonds

public List<CMLBond> getBonds()

addBond

public void addBond(CMLBond bond)