Title:
STRUCTURE SEARCH PROGRAM, STRUCTURE SEARCH DEVICE, AND STRUCTURE SEARCH METHOD
Document Type and Number:
Japanese Patent JP2022062322
Kind Code:
A
Abstract:
To provide a structure search program or the like capable of efficiently searching a structure of a compound in which a plurality of groups is coupled.SOLUTION: A structure search program for searching a structure of a compound in which a plurality of groups is coupled, causes a computer to perform processes so that for each of the plurality of groups arranged on one of lattice points in a three-dimensional lattice space being an aggregate of the plurality of lattice points, a distance between a first group of the plurality of groups which is arranged on a first lattice point of a plurality of lattice points, and a second group which is one of the plurality of groups and is arranged on a second lattice point of the plurality of lattice points and is coupled to the first group in the three-dimensional lattice space, is expressed using a coefficient value in which a shortest distance of mutual distances between the plurality of lattice points as a reference, on the basis of an objective function including a restriction term for making the coefficient value take a prescribed value, then a three-dimensional structure of the compound is generated in the three-dimensional lattice space.SELECTED DRAWING: Figure 9
Inventors:
SATO HIROYUKI
Application Number:
JP2020170246A
Publication Date:
April 20, 2022
Filing Date:
October 08, 2020
Export Citation:
Assignee:
FUJITSU LTD
International Classes:
G06N10/00; G16C20/40
Attorney, Agent or Firm:
Koichi Hirota