Molecular information providing system, molecular information providing apparatus, molecular information providing method, a program for executing the method for controlling an information processing apparatus as the molecular information providing device, said method information processing apparatus, the program is recorded machine readable storage medium and grid computing support device of molecular orbital calculation

摘要

To provide a molecular information providing system that allows the molecular information to be shared by providing high precision information without depending on the format of atomic arrangement notation from a terminal unit. The molecular information providing system of the invention has the terminal units to including molecular structure input/output means, and a molecular information providing apparatus connected via a network to the terminal units and including a database storing a molecular structure, an intermediate representation generated from the molecular structure, and a characteristic decided depending on the molecular structure. The molecular information providing apparatus comprises a coordinate system transforming part for calculating the principal axes of inertia from an atomic arrangement notation specifying the molecular structure, and registering in the database an intermediate representation that is a coordinate transformation of the atomic coordinates into a coordinate system in the directions of the principal axes of inertia, and a retrieval executing part for retrieving the molecular structure stored in the database, employing the intermediate representation.