Data processing: measuring – calibrating – or testing – Measurement system in a specific environment – Chemical analysis
Patent
1997-12-12
2000-06-06
Hoff, Marc S.
Data processing: measuring, calibrating, or testing
Measurement system in a specific environment
Chemical analysis
702 22, 36452801, G06F 1900
Patent
active
060730803
DESCRIPTION:
BRIEF SUMMARY
TECHNICAL FIELD
The present invention relates to a producing apparatus, producing method and storage medium for production, of molecular structural diagram, for automatically and quickly producing molecular structural diagrams easy to grasp the structure visually and excellent in an aesthetic sense by arithmetic.
BACKGROUND ART
For indicating a molecular structural diagram of a compound on a display or outputting it through a printer, it was common practice heretofore to use the molecular structural diagram hand-written with a mouse or the like by a man. For molecular structural diagrams simple in structure, it was also possible to automatically produce the molecular structural diagrams by arithmetic based on bond information of each atom. The minimization method was invented as a producing technique thereof. The minimization method is suitable for producing molecular structural diagrams of compounds of the monocyclic structure including the relatively small number of ring-constituting members.
The minimization method will be explained. For example, in the case of a compound being a single six-membered ring, the molecular structural diagram thereof is of a hexagon. Letting the sides of this hexagon be r1 to r6 and .theta.1 to .theta.6 be the vertices thereof, the arithmetic is carried out so as to minimize ##EQU1## thereby obtaining the values (r1 to r6 and .theta.1 to .theta.6). Here, r.sub.0, .theta..sub.0 are standard values, for example, r.sub.0 =1.5 and .theta..sub.0 =120.degree.. Further, k.sub.r, k.sub..theta. each are weights, which are positive constants.
This arithmetic will result in obtaining r1=r2= . . . =r6=r.sub.0 and .theta.1=.theta.2= . . . =.theta.6=.theta..sub.0. This means that the minimization method produces a generally regular hexagon as a molecular structural diagram of six-membered ring.
Neither of the conventional methods as described above, however, was suitable for producing complex molecular structural diagrams of single rings with many ring-constituting members and fused rings.
Namely, when complex molecular structural diagrams were produced by hand-writing, configurations thereof often became distorted, which was a problem. When the complex molecular structural diagrams were produced by the minimization method, a lot of processing time was necessitated, which was a problem.
It is thus an object of the present invention to provide a producing apparatus, producing method and storage medium for production, of molecular structural diagram, that can automatically and quickly produce a molecular structural diagram easy to grasp the structure visually, excellent in an aesthetic sense, and of common use.
DISCLOSURE OF INVENTION
First explained is the molecular structural diagram producing apparatus according to the present invention.
A molecular structural diagram producing apparatus of the present invention comprises: bond relation of each atom constituting a compound, structural diagram of said compound, based on said bonding atom pair data extracted from said storage means; atom pair data from said storage means, said compound into either of a cyclic portion and a chain portion, based on said bonding atom pair data extracted in said atom pair data extraction process section, two-dimensional coordinates of each atom classified into said cyclic portion and/or into said chain portion in said classification process section, and structural diagram, based on said two-dimensional coordinates of each atom obtained in said two-dimensional coordinates arithmetic process section.
In the molecular structural diagram producing apparatus of the present invention, first, the atom pair data extraction process section extracts the bonding atom pair data indicating the bond relation of each atom constituting the compound. Next, the classification process section classifies each atom into either of the cyclic portion and the chain portion. This classification is carried out based on the bonding atom pair data extracted in the atom pair data extraction process section. Further, the two-dimensi
REFERENCES:
Kazuo HATA, Naming of Organic Compound, Jan. 30, 1987.
BULL JAPC vol. 10, No. 2 (1988), pp. 60-82, Shokichi Abe "Making a molecular Stereostructure by computers (3D-Molmaster) vol. 5 Making substitutent data".
BULL JAPC vol. 10, No. 1 (1988), pp. 47-72, Shokichi Abe "Making a molecular Stereostructure by computers (3D-Molmaster) vol. 3 Condenced polycyclic compound".
BULL JAPC vol. 9, No. 2 (1987), pp. 29-41, Shokichi Abe "Method of determining three-dimensional configuration of intramolecular atoms (TDAMA) vol. 1 Claim compound and substitution".
W. Todd Wipke and Thomas M. Dyott, Department of Chemistry, Princeton University, Jounal of Chemical Information and Computer Sciences. "Use of Ring Assemblies in a Ring Perception Algorithm", vol. 15, No. 3, pp. 140-147, 1975.
Hoff Marc S.
Kureha Kagaku Kogyo Kabushiki Kaisha
Vo Hien
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