Package org.biopax.paxtools.model.level2

Interface chemicalStructure

All Superinterfaces:
BioPAXElement, Cloneable, Level2Element, Serializable, utilityClass
public interface chemicalStructure extends utilityClass
Describes a small molecule structure. Structure information is stored in the property STRUCTURE-DATA, in one of three formats: the CML format (see www.xml-cml.org), the SMILES format (see www.daylight.com/dayhtml/smiles/) or the InChI format (http://www.iupac.org/inchi/). The STRUCTURE-FORMAT property specifies which format is used. Comment: By virtue of the expressivity of CML, an instance of this class can also provide additional information about a small molecule, such as its chemical formula, names, and synonyms, if CML is used as the structure format. Examples: The following SMILES string, which describes the structure of glucose-6-phosphate: 'C(OP(=O)(O)O)[CH]1([CH](O)[CH](O)[CH](O)[CH](O)O1)'.

  • Method Details

    • getSTRUCTURE_DATA

      String getSTRUCTURE_DATA()

    • getSTRUCTURE_FORMAT

      String getSTRUCTURE_FORMAT()

    • setSTRUCTURE_DATA

      void setSTRUCTURE_DATA(String STRUCTURE_DATA)

    • setSTRUCTURE_FORMAT

      void setSTRUCTURE_FORMAT(String STRUCTURE_FORMAT)