Class ThermoMLCompound

java.lang.Object
org.episteme.natural.physics.loaders.thermoml.ThermoMLCompound
public class ThermoMLCompound extends Object
Represents a chemical compound in ThermoML data.

Contains compound identification information including names, CAS registry numbers, molecular formulas, and other identifiers.

Since:
1.0
Author:
Silvere Martin-Michiellot, Gemini AI (Google DeepMind)

  • Constructor Details

    • ThermoMLCompound

      public ThermoMLCompound()
      Creates a new compound.

    • ThermoMLCompound

      public ThermoMLCompound(String name)
      Creates a new compound with a name.

  • Method Details

    • getName

      public String getName()

    • setName

      public void setName(String name)

    • getCommonName

      public String getCommonName()

    • setCommonName

      public void setCommonName(String n)

    • getIUPACName

      public String getIUPACName()

    • setIUPACName

      public void setIUPACName(String n)

    • getRegNum

      public String getRegNum()

    • setRegNum

      public void setRegNum(String r)

    • getCASRegistryNumber

      public String getCASRegistryNumber()

    • setCASRegistryNumber

      public void setCASRegistryNumber(String r)

    • getStandardInChI

      public String getStandardInChI()

    • setStandardInChI

      public void setStandardInChI(String i)

    • getStandardInChIKey

      public String getStandardInChIKey()

    • setStandardInChIKey

      public void setStandardInChIKey(String k)

    • getCasNumber

      public String getCasNumber()

    • setCasNumber

      public void setCasNumber(String casNumber)

    • getMolecularFormula

      public String getMolecularFormula()

    • setMolecularFormula

      public void setMolecularFormula(String molecularFormula)

    • getInchi

      public String getInchi()

    • setInchi

      public void setInchi(String inchi)

    • getInchiKey

      public String getInchiKey()

    • setInchiKey

      public void setInchiKey(String inchiKey)

    • getSmiles

      public String getSmiles()

    • setSmiles

      public void setSmiles(String smiles)

    • getCompoundIndex

      public int getCompoundIndex()

    • setCompoundIndex

      public void setCompoundIndex(int compoundIndex)

    • toString

      public String toString()
      Overrides:
      toString in class Object