Recording medium, information processing method, and information processing device

An information processing method executed by a computer, the method comprising:

• obtaining a graph representing a structure of a molecule of interest, the graph including a plurality of nodes respectively representing a plurality of atom groups of a plurality of atoms forming the molecule of interest, the graph further including a plurality of edges each coupling different nodes of the plurality of nodes;
• calculating a plurality of evaluation values respectively for the plurality of edges included in the obtained graph, each of the plurality of evaluation values representing a magnitude of an interaction between atom groups represented by the different nodes coupled by the each of the plurality of edges, the each of the plurality of evaluation values being calculated based on atoms belonging to the atom groups represented by the different nodes coupled by the each of the plurality of edges;
• and
• dividing the graph into a plurality of portions when the calculated plurality of evaluation values is set as a plurality of weights respectively for each of the plurality of edges included in the obtained graph, the graph being divided into the plurality of portions by cutting any of the plurality of edges such that a sum of respective weights thereof is minimized thereby dividing the structure of the molecule of interest into a plurality of fragments corresponding to the plurality of portions.

An information processing device, comprising:

• a memory;
• and
• a processor coupled to the memory, the processor configured to:
• obtain a graph representing a structure of a molecule of interest, the graph including a plurality of nodes respectively representing a plurality of atom groups of a plurality of atoms forming the molecule of interest, the graph further including a plurality of edges each coupling different nodes of the plurality of nodes;
• calculate a plurality of evaluation values respectively for the plurality of edges included in the obtained graph, each of the plurality of evaluation values representing a magnitude of an interaction between atom groups represented by the different nodes coupled by the each of the plurality of edges, the each of the plurality of evaluation values being calculated based on atoms belonging to the atom groups represented by the different nodes coupled by the each of the plurality of edges;
• and
• divide the graph into a plurality of portions when the calculated plurality of evaluation values is set as a plurality of weights respectively for each of the plurality of edges included in the obtained graph, the graph being divided into the plurality of portions by cutting any of the plurality of edges such that a sum of respective weights thereof is minimized thereby dividing the structure of the molecule of interest into a plurality of fragments corresponding to the plurality of portions.