Method and apparatus for storing and processing molecular information

Abstract

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 12 to 16 including molecular structure input/output means, and a molecular information providing apparatus 18 connected via a network 10 to the terminal units 12 to 16 and including a database 32 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 18 comprises a coordinate system transforming part 40 for calculating the principal axes of inertia from an atomic arrangement notation specifying the molecular structure, and registering in the database 32 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 46 for retrieving the molecular structure stored in the database 32, employing the intermediate representation.

1 . A molecular information providing system having a terminal unit including molecular structure input/output means, and a molecular information providing apparatus connected via a network to said terminal unit and including a database storing a molecular structure, an intermediate representation generated from said molecular structure, and a characteristic decided depending on said molecular structure, said molecular information providing apparatus comprising: 
 means for calculating the principal axes of inertia from an atomic arrangement notation specifying said molecular structure, and registering in said database an intermediate representation that is a coordinate transformation of the atomic coordinates into a coordinate system in the directions of said principal axes of inertia; and    means for retrieving the molecular structure stored in said database, employing said intermediate representation.    
     
     
         2 . The molecular information providing system according to  claim 1 , wherein said means for calculating the principal axes of inertia comprises means for changing the atomic attribute of atoms making up the remotest pair in the molecular structure and the atomic attribute of an atom farthest away from the remotest pair.  
     
     
         3 . The molecular information providing system according to  claim 2 , further comprising means for making an origin of coordinates in said intermediate representation coincide with a center of gravity decided employing said changed atomic attribute.  
     
     
         4 . The molecular information providing system according to  claim 1 , wherein the characteristic decided depending on said molecular structure is an electronic, electrical or optical characteristic of a molecule.  
     
     
         5 . The molecular information providing system according to  claim 1 , wherein said molecular information providing apparatus comprises means for determining the proximity of a moment of inertia to said principal axes of inertia.  
     
     
         6 . A molecular information providing apparatus for retrieving a characteristic decided depending on a molecular structure stored in a database, on the basis of said molecular structure, said molecular information providing apparatus comprising: 
 means for calculating the principal axes of inertia from an atomic arrangement notation specifying said molecular structure, and registering in said database an intermediate representation that is a coordinate transformation of the atomic coordinates into a coordinate system in the directions of said principal axes of inertia; and    means for retrieving the molecular structure stored in said database, employing said intermediate representation.    
     
     
         7 . The molecular information providing apparatus according to  claim 6 , wherein said means for calculating the principal axes of inertia comprises means for changing the atomic attribute of atoms making up the remotest pair in the molecular structure and the atomic attribute of an atom farthest away from the remotest pair.  
     
     
         8 . The molecular information providing apparatus according to  claim 7 , further comprising means for making an origin of coordinates in said intermediate representation coincide with a center of gravity decided employing said changed atomic attribute.  
     
     
         9 . The molecular information providing apparatus according to  claim 6 , wherein the characteristic decided depending on said molecular structure is an electronic, electrical or optical characteristic of a molecule that is given by a molecular orbital computation.  
     
     
         10 . A method for controlling a molecular information providing apparatus that is an information processing unit including a database for retrieving a characteristic decided depending on a molecular structure on the basis of said molecular structure, said method comprising: 
 a step of calculating the principal axes of inertia from an atomic arrangement notation specifying said molecular structure, and registering said principal axes of inertia in a memory;    a step of determining the proximity of a moment of inertia to said principal axes of inertia;    a step of reading out data of the principal axes of inertia from said memory, and registering in said database an intermediate representation that is a coordinate transformation of the atomic coordinates into a coordinate system in the directions of said principal axes of inertia; and    a step of retrieving the molecular structure stored in said database, employing said intermediate representation, and registering the retrieved molecular structure in the memory.    
     
     
         11 . The method according to  claim 10 , wherein said step of calculating and registering said principal axes of inertia in the memory comprises a step of changing the atomic attribute of atoms making up the remotest pair in the molecular structure and the atomic attribute of an atom farthest away from the remotest pair.  
     
     
         12 . The method according to  claim 10 , further comprising a step of calculating a characteristic decided depending on said molecular structure, wherein said characteristic is an electronic, electrical or optical characteristic of a molecule that is given by a molecular orbital computation.  
     
     
         13 . A program for implementing a method for controlling a molecular information providing apparatus that is an information processing unit including a database for retrieving a characteristic decided depending on a molecular structure on the basis of said molecular structure, said program being executed by said information processing unit, said method comprising: 
 a step of calculating the principal axes of inertia from an atomic arrangement notation specifying said molecular structure, and registering said principal axes of inertia in a memory;    a step of determining the proximity of a moment of inertia to said principal axes of inertia;    a step of reading out data of the principal axes of inertia from said memory, and registering in said database an intermediate representation that is a coordinate transformation of the atomic coordinates into a coordinate system in the directions of said principal axes of inertia; and    a step of retrieving the molecular structure stored in said database, employing said intermediate representation, and registering the retrieved molecular structure in the memory.    
     
     
         14 . The program according to  claim 13 , wherein said step of calculating and registering the principal axes of inertia in the memory comprises a step of changing the atomic attribute of atoms making up the remotest pair in the molecular structure and the atomic attribute of an atom farthest away from the remotest pair.  
     
     
         15 . The program according to  claim 13 , wherein said method further comprises a step of calculating a characteristic decided depending on said molecular structure, wherein said characteristic is an electronic, electrical or optical characteristic of a molecule that is given by a molecular orbital computation.  
     
     
         16 . A mechanically readable storage medium storing a program for implementing a method for controlling a molecular information providing apparatus that is an information processing unit including a database for retrieving a characteristic decided depending on a molecular structure on the basis of said molecular structure, said program being executed by said information processing unit, said method comprising: 
 a step of calculating the principal axes of inertia from an atomic arrangement notation specifying said molecular structure, and registering said principal axes of inertia in a memory;    a step of determining the proximity of a moment of inertia to said principal axes of inertia;    a step of reading out data of the principal axes of inertia from said memory, and registering in said database an intermediate representation that is a coordinate transformation of the atomic coordinates into a coordinate system in the directions of said principal axes of inertia; and    a step of retrieving the molecular structure stored in said database, employing said intermediate representation, and registering the retrieved molecular structure in the memory.    
     
     
         17 . The storage medium according to  claim 16 , wherein said step of calculating and registering said principal axes of inertia in the memory comprises a step of changing the atomic attribute of atoms making up the remotest pair in the molecular structure and the atomic attribute of an atom farthest away from the remotest pair.  
     
     
         18 . The storage medium according to  claim 16 , wherein said method further comprises a step of calculating a characteristic decided depending on said molecular structure, wherein said characteristic is an electronic, electrical or optical characteristic of a molecule that is given by a molecular orbital computation.  
     
     
         19 . A grid computing support device for supporting a grid computing environment for molecular orbital computation connected via a network, said support device comprising: 
 means for calculating the principal axes of inertia from an atomic arrangement notation specifying said molecular structure;    means for making the molecular orbital computation, employing said atomic arrangement notation;    means for registering in said database an intermediate representation of said atomic arrangement notation that is a coordinate transformation of the atomic coordinates into a coordinate system in the directions of said principal axes of inertia, associated with a characteristic generated by said intermediate representation and said molecular orbital computation; and    means for retrieving the molecular structure stored in said database, employing said intermediate representation.    
     
     
         20 . The grid computing support device according to  claim 19 , further comprising means for transmitting said retrieved molecular structure, along with a judgment criterion acquired from at least said intermediate representation, via a network.