Patent ID: 8126656

Claim:
A molecular design method to be implemented in a computer to perform a design process by the computer, said molecular design method comprising: constructing, by the computer, a data structure including an atomic data structure “A” related to an atom, a bond axis data structure “B” related to a bond axis, a molecular data structure “M” related to a molecule, an auxiliary data structure “D” assisting an event operation that includes a molecular structure modifying operation, and an event data structure “E” related to event information data, with respect to data of a given three-dimensional molecular structure, and storing, by the computer, the data structure in a storage part that is coupled to the computer; displaying, by the computer, the three-dimensional molecular structure on a screen of a display in one of a half vector format, a ball-and-stick format and a space fill format; determining, by the computer, a partial structure that is a modifying target using the data structure, based on an atom or a bond axis that is specified from an input part; displaying, by the computer, a modified three-dimensional molecular structure in which the partial structure that is the modifying target has been subjected to a molecular structure modifying operation specified from the input part on the screen of the display; and performing, by the computer, an Undo or Redo operation on the molecular structure modifying operation specified from the input part using the data structure, wherein the atomic data structure “A” and the bond axis data structure “B” respectively include data having a 1:1 correspondence with each atom and each bond axis, the molecular data structure “M” includes an Undo event operation number, and each of the atomic data structure “A”, the bond axis data structure “B”, the molecular data structure “M”, the auxiliary data structure “D”, and the event data structure “E” includes an event flag.