Structure Representation - Class Representation

Class representation

To summarize key aspects of the representation of chemical structures in Chemaxon's core classes the most relevant classes along with their relationships are presented below in class diagrams.

• chemaxon.struc.MolAtom.java: represents atoms and atomic objects (pseudo atoms, R-atoms, abbreviations etc.) of the molecule

• chemaxon.struc.MolBond.java:represents bonds of the molecule

  • chemaxon.struc.QueryBond.java:extension of MolBond with query features

• chemaxon.struc.MoleculeGraph.java:representation of a chemical structure

  • chemaxon.struc.Molecule.java: extension of Molecule Graph which allows S-groups in a molecule
  • chemaxon.struc.RgMolecule.java: extension of Molecule which represents R-group structures
  • chemaxon.struc.RxnMolecule.java: extension of Molecule which represents chemical reactions