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    • 122. 发明专利
    • STORAGE MEDIUM FOR MOLECULE STRUCTURE FIGURE GENERATION
    • JPH09138819A
    • 1997-05-27
    • JP29686195
    • 1995-11-15
    • KUREHA CHEMICAL IND CO LTD
    • TOMONAGA ATSUSHI
    • G06F7/00G06F17/50
    • PROBLEM TO BE SOLVED: To easily grasp structure and to generate a molecule structure figure superior in beauty at high speed by classifying the constitution atoms of a compound into a ring part and a chain part based on bonded atom pair data and individually obtaining the two-dimensional coordinates of the respective atoms. SOLUTION: A main routine 11 calls an atom pair data extraction routine 12, extracts bonded atom pair data and classifies plural pieces of bonded atom pair data extracted by a classification routine 13 into bonded atom pair data constituting the ring part and bonded atom pair data constituting the chain part. A ring part coordinate operation routine 14a and a chain part coordinate operation routine 14b calculate the two-dimensional coordinates of the respective atoms based on bonded atom pair data constituting the ring part and the chain part, and writes obtained two-dimensional coordinate data of the respective atoms into the columns of an X-coordinate and a Y-coordinate on a connection list generated in a main storage device. A molecule structure figure generation routine 15 generates picture data showing molecule structure based on written two-dimensional coordinate data on the respective atoms.
    • 123. 发明专利
    • STORAGE MEDIUM FOR MOLECULE STRUCTURE FIGURE DISPLAY
    • JPH09138811A
    • 1997-05-27
    • JP29687495
    • 1995-11-15
    • KUREHA CHEMICAL IND CO LTD
    • TOMONAGA ATSUSHI
    • G06F17/50
    • PROBLEM TO BE SOLVED: To generate a molecule structure figure at high speed by extracting bonding atom pair data showing the bonding relation of atoms constituting a compound and generating the molecule structure figure where connection length is specified based on the data. SOLUTION: The atom pair data extraction routine 12 of a molecule structure figure display program 10 stored in a program area A extracts bonded atom pair data showing the bonding relation of the atoms constituting the compound. A molecule structure figure generation routeine 13 generates the molecule structure figure of the compound based on the bonded atom pair data. The molecule structure figure generation routine 13 generates the molecule structure figure of the compound so that the length of all bondings become the same when external bonded atom pair data is data of the compound constituted only by a condensation ring, the set of the necessary minimum number of rings required for expressing the bonding of all the atoms constituting the condensation ring is constituted by only one five-membered ring and one six-membered ring, and the both rings share the three atoms.