001package org.biopax.paxtools.model.level2;
002
003
004/**
005 * Describes a small molecule structure. Structure information is stored in the
006 * property STRUCTURE-DATA, in one of three formats: the CML format (see
007 * www.xml-cml.org), the SMILES format (see www.daylight.com/dayhtml/smiles/)
008 * or the InChI format (http://www.iupac.org/inchi/). The STRUCTURE-FORMAT
009 * property specifies which format is used.
010 *
011 * <b>Comment:</b> By virtue of the expressivity of CML, an instance of this
012 * class can also provide additional information about a small molecule, such as
013 * its chemical formula, names, and synonyms, if CML is used as the structure
014 * format.
015 *
016 * <b>Examples:</b> The following SMILES string, which describes the structure
017 * of glucose-6-phosphate:
018 * 'C(OP(=O)(O)O)[CH]1([CH](O)[CH](O)[CH](O)[CH](O)O1)'.
019 */
020public interface chemicalStructure extends utilityClass
021{
022
023    String getSTRUCTURE_DATA();
024
025    String getSTRUCTURE_FORMAT();
026
027    void setSTRUCTURE_DATA(String STRUCTURE_DATA);
028
029    void setSTRUCTURE_FORMAT(String STRUCTURE_FORMAT);
030}