Method for processing information on chemical reactions
Apparatus and method for optical recognition of chemical graphics
Computer aided drawing in three dimensions
Computer-aided chemical illustration system Patent #: 5249137
ApplicationNo. 446300 filed on 05/22/1996
US Classes:702/27, Molecular structure or composition determination703/12Chemical
ExaminersPrimary: Voeltz, Emanuel T.
Assistant: Kemper, M.
Attorney, Agent or Firm
Foreign Patent References
International ClassesG06F 017/50
Foreign Application Priority Data1991-12-20 JP
AbstractA molecular design support system comprises a display device, a database for storing information about atoms forming a molecule in terms of atomic component information, and a processing unit for manipulating the atomic component information to assemble a molecular structure in terms of the atomic components. The atomic component information in turn comprises atomic data and bond data, wherein the atomic data comprises: identification data for identifying the atom forming the atomic component; the coordinate of the foregoing atom; the number of the orbitals associated to the atom; and the coordinate showing the position of free end of the orbital included in the atomic component. Bond data comprises: identification data for identifying the atom that is bonded to the free end of the orbital in the atomic component; identification data for identifying the orbital associated with the atom that is bonded to the foregoing free end; and identification data for identifying the bond order of a bond that is established between the atom forming said atomic component and the atom that is attached to the free end.