MOLECULAR STRUCTURE INFORMATION RETRIEVING DEVICE, METHOD AND PROGRAM AND RECORDING MEDIUM

摘要

PROBLEM TO BE SOLVED: To quickly realize simple and efficient molecular retrieval for a high molecular compound.

SOLUTION: This molecular structure information retrieving device 200 retrieves the molecular structure information of a molecule whose structure is similar to a target molecule by using molecular structure information expressed with the three-dimensional location coordinates and charge amounts of the atomic nucleuses of atoms configuring a molecule. The molecular structure information retrieving device 200 is provided with: a molecular structure information inputting part 201 for accepting the input of the molecular structure information PS of a target molecule P; a multipole moment calculating part 206 for calculating a multipole moment Qlm of the target molecule P based on the molecular structure information PS of the target molecule P; a total sum calculating part 207 for calculating the total sum of the multipole moment Qlm of the target molecule P; and a retrieving part 208 for retrieving the molecular structure information of a molecule whose structure is similar to the target molecule P from the molecular structure information PSk of an already known molecule Pk different from the target molecule P based on the total sum Ql of the multipole moment Qlm of the target molecule P.

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