Class Compound

java.lang.Object

org.episteme.natural.chemistry.Compound

All Implemented Interfaces:

Serializable, Commented, ComprehensiveIdentification, Identified<Identification>, Named

public class Compound
extends Object
implements ComprehensiveIdentification

Represents a chemical compound with its primary identification and properties.

Since:

1.0

Author:

Silvere Martin-Michiellot, Gemini AI (Google DeepMind)

See Also:

• Serialized Form

Constructor Summary

Constructors

Constructor	Description
Compound(long cid, String iupacName, String molecularFormula, double molecularWeight, String smiles, String inchi, String inchiKey)

Method Summary

Modifier and Type	Method	Description
long	getCid()
Identification	getId()	Returns the unique identifier of this entity.
String	getInchi()
String	getInchiKey()
String	getIUPACName()
String	getMolecularFormula()
double	getMolecularWeight()
String	getName()
String	getSmiles()
Map<String,Object>	getTraits()	Returns the traits map for this entity.
void	setName(String name)	Sets the name of this entity.
String	toString()

Methods inherited from class Object

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

Methods inherited from interface Commented

getComments, getTrait, setComments

Methods inherited from interface ComprehensiveIdentification

getTrait, setTrait

Constructor Details

Compound

public Compound(long cid,
 String iupacName,
 String molecularFormula,
 double molecularWeight,
 String smiles,
 String inchi,
 String inchiKey)

Method Details

getId

public Identification getId()

Description copied from interface: Identified

Returns the unique identifier of this entity.

Specified by:

getId in interface Identified<Identification>

Returns:

the identifier

getTraits

public Map<String,Object> getTraits()

Description copied from interface: ComprehensiveIdentification

Returns the traits map for this entity.

Specified by:

getTraits in interface Commented

Specified by:

getTraits in interface ComprehensiveIdentification

Returns:

the traits map

setName

public void setName(String name)

Description copied from interface: ComprehensiveIdentification

Sets the name of this entity.

Specified by:

setName in interface ComprehensiveIdentification

Parameters:

name - the name to set

getCid

public long getCid()

getName

public String getName()

Specified by:

getName in interface ComprehensiveIdentification

Specified by:

getName in interface Named

getIUPACName

public String getIUPACName()

getMolecularFormula

public String getMolecularFormula()

getMolecularWeight

public double getMolecularWeight()

getSmiles

public String getSmiles()

getInchi

public String getInchi()

getInchiKey

public String getInchiKey()

toString

public String toString()

Overrides:

toString in class Object