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}