JPH09138811A - Storage medium for molecule structure figure display - Google Patents

Abstract

PROBLEM TO BE SOLVED: To generate a molecule structure figure at high speed by extracting bonding atom pair data showing the bonding relation of atoms constituting a compound and generating the molecule structure figure where connection length is specified based on the data. SOLUTION: The atom pair data extraction routine 12 of a molecule structure figure display program 10 stored in a program area A extracts bonded atom pair data showing the bonding relation of the atoms constituting the compound. A molecule structure figure generation routeine 13 generates the molecule structure figure of the compound based on the bonded atom pair data. The molecule structure figure generation routine 13 generates the molecule structure figure of the compound so that the length of all bondings become the same when external bonded atom pair data is data of the compound constituted only by a condensation ring, the set of the necessary minimum number of rings required for expressing the bonding of all the atoms constituting the condensation ring is constituted by only one five-membered ring and one six-membered ring, and the both rings share the three atoms.

Description

Detailed Description of the Invention

[0001]

BACKGROUND OF THE INVENTION 1. Field of the Invention The present invention relates to a storage medium for displaying a molecular structure diagram, in which a program for displaying a molecular structure diagram, which allows a structure to be visually recognized easily and which has an aesthetically superior molecular structure diagram, is stored. Regarding

[0002]

2. Description of the Related Art Conventionally, in order to display a molecular structure diagram of a compound on a display, it has been general to use the molecular structure diagram handwritten on the display by a human being as it is. Further, for a molecular structure diagram having a simple structure, it was possible to automatically create a molecular structure diagram by calculation and display the created molecular structure diagram on a display.

[0003]

However, even if any of the above-mentioned conventional methods is used, when the structure is complicated such as a condensed ring, in particular, a condensed ring having three or more atoms in common, it is aesthetically pleasing. It has been difficult to display an excellent, particularly highly symmetrical molecular structure diagram on a display.

That is, when a molecular structure diagram having a complicated structure is created by handwriting, the shape is often distorted. In addition, when a molecular structure diagram having a complicated structure is automatically created, it takes a long processing time and sometimes the shape is distorted.

The present invention solves such a problem, and automatically creates a molecular structure diagram which is aesthetically excellent and particularly has high symmetry even at a high speed even for a molecular structure diagram having a complicated structure such as a condensed ring. It is an object of the present invention to provide a storage medium for displaying a molecular structure diagram in which a program for displaying a molecular structure diagram that can be displayed as a program is stored.

[0006]

In order to solve the above problems, the first storage medium for displaying a molecular structure diagram of the present invention has a program area for storing a program and uses a predetermined information processing apparatus. A storage medium that allows the information processing device to execute the program by reading the program stored in the program area. In the program area, the bond atom pair data indicating the bond relation of each atom constituting the compound. Atom pair data extraction routine to extract a compound structure drawing routine that creates a molecular structure diagram of a compound based on the bond atom pair data extracted in the atom pair data extraction routine. Molecular structure diagram display routine for displaying the molecular structure diagram of the compound on the display of the information processing device In the molecular structure drawing creation routine, the bond atom pair data extracted in the atom pair data extraction routine is the data of the compound consisting of the condensed ring only, and the bond with all atoms forming the condensed ring is stored. The set of rings with the minimum number of ring members necessary for expression consists of only one 5-membered ring and one 6-membered ring, and
When the member ring is condensed by sharing 3 atoms,
It is characterized in that a molecular structure diagram of a compound is prepared so that all bonds have the same length.

Therefore, the bond atom pair data indicating the bond relationship of each atom constituting the compound is extracted by the atom pair data extraction routine, and the molecular structure diagram of the compound is created based on the bond atom pair data. Created by routine. In particular, the bond atom pair data is data of a compound consisting of only condensed rings, and a set of rings having a minimum number of ring members necessary for expressing all atoms and bonds forming the condensed ring is one. Consists of a member ring and one 6-membered ring, and 5
When the member ring and the 6-membered ring share three atoms and are condensed, the molecular structure diagram is prepared so that all the bond lengths are the same. Then, the molecular structure diagram of the compound created by the molecular structure diagram creation routine is displayed on the display by the molecular structure view display routine.

The second storage medium for displaying a molecular structure of the present invention has a program area for storing the program, and by reading the program stored in the program area by using a predetermined information processing device, This program is a storage medium that can be executed by an information processing device, and in the program area, an atom pair data extraction routine for extracting bond atom pair data indicating the bond relationship between atoms constituting a compound, and an atom pair data extraction routine. A molecular structure diagram creation routine that creates a molecular structure diagram of a compound based on the bond atom pair data extracted by the data extraction routine, and a molecular structure diagram of the compound created by the molecular structure diagram creation routine are displayed on the information processing device display. A molecular structure diagram display program that has a molecular structure diagram display routine to be displayed in In the Martin, when the bond atom pair data extracted by the atom pair data extraction routine is data for a condensed ring in which the number of bonds extending from any atom is 3 or less, all bond lengths are It is characterized in that a molecular structure diagram of the compound is prepared so as to be the same.

Therefore, the bond atom pair data indicating the bond relation of each atom constituting the compound is extracted by the atom pair data extraction routine, and the molecular structure diagram of the compound is created based on the bond atom pair data. Created by routine. In particular, when the bond atom pair data is data for a condensed ring in which the number of bonds extending from each atom is 3 or less, a molecular structure diagram is created so that all bond lengths are the same. To be done. Then, the molecular structure diagram of the compound created by the molecular structure diagram creation routine is displayed on the display by the molecular structure view display routine.

Further, the third storage medium for displaying a molecular structure of the present invention has a program area for storing the program, and by reading the program stored in the program area by using a predetermined information processing device, This program is a storage medium that can be executed by an information processing device, and in the program area, an atom pair data extraction routine for extracting bond atom pair data indicating the bond relationship between atoms constituting a compound, and an atom pair data extraction routine. A molecular structure diagram creation routine that creates a molecular structure diagram of a compound based on the bond atom pair data extracted by the data extraction routine, and a molecular structure diagram of the compound created by the molecular structure diagram creation routine are displayed on the information processing device display. A molecular structure diagram display program having a molecular structure diagram display routine to be displayed in In the routine, the bond atom pair data extracted by the atom pair data extraction routine is the data of the compound consisting of only the condensed ring, and it is the minimum necessary minimum to express all atoms and bonds that compose the condensed ring. In a combination of rings included in a set of rings having a number of ring members, when any pair of rings share 3 or more atoms and are condensed with each other, each bond in the pair of rings has a pair of atoms. The molecular structure diagram of the compound is prepared so that the bond A shared by the ring and the non-shared bond B are divided and the length of the bond B and the angle between the bonds B are equal for each ring. It is characterized by

Therefore, first, bond atom pair data indicating the bond relation of each atom constituting the compound is extracted by an atom pair data extraction routine, and based on this bond atom pair data, a molecular structure diagram of the compound is drawn. It is created in the drawing creation routine. In particular, the bond atom pair data is data for a compound consisting of only condensed rings, and the rings included in the set of rings having the minimum number of ring members necessary for expressing all atoms and bonds forming the condensed ring. In the combination of, when any pair of rings share three or more atoms and are condensed with each other, each bond in the pair of rings is shared with the bond A in which the atoms are shared by the pair of rings. The molecular structure diagram is prepared so that the length of the bond B and the angle between the bonds B are the same for each ring. And
The molecular structure diagram of the compound created by the molecular structure diagram creation routine is displayed on the display by the molecular structure view display routine.

[0012]

DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENT A preferred embodiment of the present invention will be described below with reference to the accompanying drawings. FIG. 1 is a block diagram showing the data structure of a storage medium 1 for displaying a molecular structure diagram according to an embodiment of the present invention. The storage medium 1 for displaying a molecular structure diagram is provided with a program area A for storing programs, and a header area B for storing the number of blocks in the program area A, area management data of the program area A, and the like. The program area A stores a molecular structure diagram display program 10 for creating a molecular structure diagram from the bond atom pair data of the compound and displaying it on the display.

This molecular structure diagram display program 10 includes a main routine 11 for supervising the processing, an atom pair data extraction routine 12 for extracting bond atom pair data indicating bond relations between atoms constituting a compound, and atom pair data. A molecular structure diagram creation routine 1 for creating a molecular structure diagram of a compound based on the bond atom pair data extracted in the extraction routine 12
3 and a molecular structure diagram display routine 14 for displaying the molecular structure diagram of the compound created in the molecular structure diagram creation routine 13 on the display.

Further, the molecular structure diagram creation routine 13 obtains the classification routine 13a for classifying each atom constituting the compound into a ring part and a chain part, and two-dimensional coordinate data of each atom classified into the ring part. Annular coordinate calculation routine 13b
And a chain portion coordinate calculation routine 13c for obtaining two-dimensional coordinate data of each atom classified into a chain portion, and a structure diagram creation processing routine 13d for creating a molecular structure diagram.
Furthermore, the molecular structure diagram creation routine 13 includes a ring chain determination routine 13e that determines whether each atom pair data belongs to a ring portion or a chain portion, a ring portion detection routine 13f that detects a ring portion, and a chain portion. And a chain portion detection routine 13g for detecting a portion.

Here, the storage medium 1 for displaying the molecular structure diagram may be any information medium capable of optically or magnetically recording information such as a flexible disk, a CD-ROM and an MD. .

The molecular structure diagram display program 10 stored in the molecular structure diagram display storage medium 1 can be executed by a predetermined information processing device. An example of this information processing apparatus is shown in FIG.

FIG. 2 is a block diagram showing the configuration of the information processing device 20. As shown in FIG. 2, the information processing device 20
Is an image memory 30 for storing image data 30a of a molecular structure diagram, a working memory 31 for temporarily storing symbol data 31a and the like, and a molecular structure diagram display program stored in the molecular structure diagram display storage medium 1. A storage medium reader 40 for reading 10 is provided. In addition, the information processing device 20
Includes a main storage device 50 in which an operating system (OS) 51 is stored, a hard disk device 60 in which a binding table file 61 is stored, and a display 70 for displaying a molecular structure diagram.

Further, the information processing apparatus 20 has a mouse 71 which is a pointing device for accepting input of handwritten figures, a keyboard 72 for accepting input of symbol data such as chemical formulas, and a printer 73 for outputting a molecular structure diagram.
And a CPU 80 for controlling execution of the molecular structure diagram display program 10 and the like. In addition to the mouse 71, the pointing device includes a tablet, a digitizer, and a light pen, and any of these devices may be provided instead of the mouse 71.

A plurality of connection tables 62 are registered in the connection table file 61 stored in the hard disk device 60. As shown in FIGS. 3A and 3B, the binding table 6
2 includes an atom table 62a and an atom pair table 62b. The atom table 62a is provided with columns for writing atom numbers, atom two-dimensional coordinates (X coordinates / Y coordinates), element names (generally, element symbols are used), and attributes (FIG. 3). (See (a)), the atom pair table 62b contains bond atom pair data, bond species (for example,
A single bond is 1, a double bond is 2, and a column for writing the structure is provided (see FIG. 3B). Here, the atom number is a number for identifying each atom constituting the compound by a computer. Although numbers are used as atomic numbers in the example of FIG. 3, they may be symbols. Further, the bond atom pair data is preferably expressed as a combination of atom numbers.

Next, the molecular structure diagram display program 10 stored in the molecular structure diagram display storage medium 1 is loaded into the information processing device 2.
The outline of the processing when it is executed at 0 will be described. As shown in FIG. 4, the operator operates the mouse 71 or the keyboard 7
When the user operates 2 to input the information of the molecular structure diagram, the bond table 62 of the compound for which the molecular structure diagram is created is created in the main storage device 50.

The mouse 71 is used to input the molecular structure diagram of the compound by handwriting on the display 70 by using the mouse 71. The numbers of the atoms of the handwritten molecular structure diagram C are stored in the main storage device 50. It is written in the column of the atom number of the bond table 62 created in. Further, bond atom pair data indicating the bond relationship of each atom in the molecular structure diagram C is written in the bond atom pair column of the bond table 62. In this way, with the input by the mouse 71, the binding table 62 for identifying the compound is created from the handwritten molecular structure diagram C.
However, at this stage, data (bonding atom pair, bond species, element name data) indicating the bond state of atoms is extracted from the handwritten molecular structure diagram C and written in the bond table 62. Nothing is written in the dimensional coordinate field.

The keyboard 72 is used to input a symbol string that specifies the name of a binding table corresponding to a predetermined compound using the keyboard 72. Based on the entered symbol data 31a, this binding table is entered. The binding table 62 specified by the name is read from the binding table file 61,
Bonding atom pair data and the like are extracted (recognized by the information processing device 20).

In this way, the mouse 71 and the keyboard 72 are
Whichever is used, a connection table 62 is obtained, and based on each data of the connection table 62, the calculation (annular portion coordinate calculation routine 13b, chained portion coordinate calculation routine 13c, which will be described later) is performed.
Etc.) is performed. As will be described later, the above calculation for obtaining the two-dimensional coordinates of atoms is performed based on the bond atom pair data, and the bond species and element name data are mainly used when creating image data of the molecular structure diagram.

The two-dimensional coordinate data obtained by this operation is written in the two-dimensional coordinate column of the binding table 62, and an aesthetically superior molecular structure diagram D is obtained based on the written two-dimensional coordinate data. Created. The created molecular structure diagram D is displayed on the display 70 according to an instruction from the CPU 80.

The joining table 62 thus obtained is saved by designating the joining table name in the joining table file 61 in the hard disk device 60 as needed. The keyboard 72
The input may be performed by directly writing the data indicating the bond state of atoms into the bond table created in the main storage device 50. Further, an input device such as an image scanner or an optical card reader (OCR) for optically reading figures or characters may be used as the input device to accept the input of the binding table data.

In particular, when the molecular structure diagram C is input by hand using the mouse 71 and the molecular structure diagram D obtained by calculation is displayed on the display 70, the molecular structure diagram C is first displayed on the display 70. Is displayed, and then the molecular structure diagram D is displayed. As described above, the distorted molecular structure diagram C by handwriting is replaced with the aesthetically excellent distorted molecular structure diagram D, and the handwritten figure is reshaped.

Next, the molecular structure diagram display program 10 stored in the molecular structure diagram display storage medium 1 is loaded into the information processing device 2.
The flow of processing when it is executed at 0 will be described in detail. As shown in FIG. 2, when the molecular structure diagram display storage medium 1 is inserted into the storage medium reader 40, the molecular structure diagram display program 10 stored in the program area A of the molecular structure diagram display storage medium 1 is displayed. , Read by the storage medium reader 40. The molecular structure diagram display program 10 read by the storage medium reader 40 is stored in the main storage device 50.
And is stored in the main storage device 50. Then,
When the operator inputs an operation start command using the keyboard, the molecular structure diagram display program 1 under the control of the OS 51.
The main routine 11 of 0 is started.

As shown in the flow chart of FIG. 5, the main routine 11 first extracts bond atom pair data recorded in the atom pair table 62b of the bond table 62 (S1).
0). This extraction is performed by calling the atom pair data extraction routine 12. Next, the plurality of extracted bond atom pair data are classified into bond atom pair data that forms the ring portion and bond atom pair data that forms the chain portion (S20). This classification is performed by calling the classification routine 13a. Further, the two-dimensional coordinates of each atom in the ring portion are calculated based on the bond atom pair data forming the ring portion (S30). This calculation is performed by calling the annular portion coordinate calculation routine 13b.

Next, the two-dimensional coordinates of each atom in the chain portion are calculated based on the bond atom pair data forming the chain portion (S40). This calculation is performed by the chain coordinate calculation routine 13
Call c. Then, the chain portion is moved / rotated to couple the annular portion and the chain portion (S50). Specifically, as shown in FIGS. 6A to 6C, the annular portion 1
00 predetermined bond 101 and chain 110 predetermined bond 1
The coordinate conversion is performed on the two-dimensional coordinate data of each atom of the chain portion 110 obtained by the processing of S40 so that 11 and 11 are matched. In particular, each bond 11 extending from the atom 112 of the bond
While adjusting so that the branch angles θ _{1 to} θ _{3 of 1,} 113 and 114 are equal (θ ₁ = θ ₂ = θ ₃ ), the chain portion 11
Rotate 0.

The two-dimensional coordinate data of each atom obtained by the processing of S30 to S50 is written in the X-coordinate and Y-coordinate columns of the binding table 62 created in the main storage device 50.

Next, based on the two-dimensional coordinate data of each atom written in the X-coordinate and Y-coordinate columns of the bond table 62, the image data 30a showing the molecular structure is created (S6).
0). The image data is created by calling the structure diagram creation processing routine 13d. Then, the image data 30a of the created molecular structure diagram is displayed on the display 70 (S70). The display of this image data is performed by calling the molecular structure diagram display routine 14.

Next, the atom pair data extraction routine 12 will be described. The atom pair data extraction routine 12 is a subroutine called by the processing of S10 of the main routine 11. As shown in the flowchart of FIG. 7, the atom pair data extraction routine 12 first displays the input method selection screen on the display 70 (S10).
1). When the operator selects input with the mouse 71 according to this display screen (S102), a screen for molecular structure drawing is displayed on the display 70. Next, when the operator uses the mouse 71 to manually input a molecular structure diagram showing the structure of a predetermined compound, the input of the handwritten graphic data is accepted (S103). Then, the combination table 62 is created in the main storage device 50 based on the handwritten graphic data (S104).

Next, the input of handwritten graphic data with the mouse 71 will be specifically described. First, when the operator clicks the mouse 71, data on one atom forming the bond atom pair is input. Next, when the operator moves the mouse 71 and clicks the mouse 71, data on one atom and the other atom forming a bond atom pair is input. Then, the click for inputting the data for the other atom is regarded as a click for designating one atom of the next bond atom pair when the next click is subsequently made. In this way, a pair of bond atom pairs can be designated by two consecutive clicks of the mouse 71. That is, the operator continues to specify the bond atom pairs while shifting the atoms one by one, whereby all the bond atom pairs constituting the compound are input.

The atom number is written in the atom number column of the atom table 62a in correspondence with the input atom data. Further, the input data regarding the bond relation of the atoms is written in the column of the bond atom pair of the atom pair table 62b. Furthermore, when the operator inputs the element name of each atom, the element name is written in the element name column of the atom table 62a. Similarly, when the operator inputs the bond multiplicity connecting the bond atom pairs, the bond multiplicity is written in the bond type column of the atom pair table 62b.

In the processing of S102, the operator operates the keyboard 7
When the input by 2 is selected, the symbol string input screen is displayed on the display 70. When the operator uses the keyboard 72 to input a symbol string of a binding table name that specifies a predetermined compound, the input of the symbol data 31a is accepted (S105). Then, the data of the joining table specified by this symbol data 31a is read from the joining table file 61 (S106), and the joining table 62 is extracted into the main storage device 50 (S107).

After the processing of S104 and S107 is completed, bond atom pair data is extracted from the atom pair table 62b of the bond table 62 created by these processings (S10).
8). Then, after the processing of S108 is completed, the atomic pair data extraction routine 12 is completed, and S2 of the main routine 11 is completed.
Return processing to 0.

Next, the classification routine 13a will be described. The classification routine 13a is S2 of the main routine 11.
It is a subroutine called by the processing of 0. As shown in the flowchart of FIG. 8, the classification routine 13a
Then, first, it is determined whether each bond atom pair data created by the atom pair data extraction routine 12 belongs to a ring structure or a chain structure (S201). This determination is made by calling the ring chain determination routine 13e. Then, the determination result is the combination table 6 stored in the main storage device 50 as described later.
It is set as the structure data of the atom pair table of 2.

Next, the annular portion is detected (S202). This detection is performed by calling the annular portion detection routine 13f. Further, a chain portion is detected (S203). This detection is performed by calling the chain portion detection routine 13g. S2
By the processing of 02 and S203, each bond atom pair data is classified into a ring portion and a chain portion, as described later.
For example, as shown in FIG. 9, each bond atom pair data (1,
2), (2, 3), ... (40, 41) are classified into two sets of annular parts 120 and 130 and two sets of chain-like parts 140 and 150. Then, after the processing of S203 ends, the classification routine 13a ends, and the processing returns to S30 of the main routine 11.

Next, the annular portion coordinate calculation routine 13b will be described. The annular portion coordinate calculation routine 13b is a subroutine called by the processing of S30 of the main routine 11. As shown in the flowchart of FIG. 10, the annular part coordinate calculation routine 13b first determines whether the annular part classified by the classification routine 13a has a single ring structure (S301). In this treatment, the number of atoms is Na, the number of bonds is Nb, N = Nb-Na + 1, N is determined to be a single ring, and N is a number (integer) that is a condensed ring. Is determined. Incidentally, N is 0 in the case of a chain portion.

Here, terms used in the present invention will be explained. First, a “ring” or a “monocycle” means starting from one atom of any starting bond and performing the operation of tracing the bonds one after another, without tracing the starting bond and the bond and its atom once traced, When the other atom of the starting bond can be reached, it should be regarded as a loop formed by the starting bond and the traced bond. For example, assuming that atom 1 of the bond atom pair (1, 2) in FIG. 3 is one atom of the starting bond, the bonds that can be traced from atom 1 are bond (6, 1) and bond (1, 7). . Where the join (6,1)
If you select, the bonds (5,6), (4,5),
It is possible to reach the other atom 2 of the starting bond without following the starting bond and the bond which has been once traced and its atom by tracing the bonds in sequence with (3, 4) and (2, 3). Therefore, it can be said that the compound of FIG. 3 has a ring structure formed of the starting bond (1, 2) and the traced bond.

Further, the "ring portion" should be regarded as a group of bonds constituting all "rings" formed by including arbitrary bonds. As described above, the “ring portion” is classified into a single ring (N = 1) and a condensed ring (N> 1).

When it is determined in step S301 that the structure is a monocyclic structure, two-dimensional coordinates of each vertex are obtained as a regular n-sided polygon (in the case of n-membered ring) (S302). In addition, when it is determined to be a condensed ring structure in the process of S301, a ring set having a minimum number of ring members (SSSR: Smallest Set of the minimum required to express all atoms and bonds that constitute the condensed ring structure). Smallest
Rings) is calculated (S303). This set of rings with the minimum required minimum ring member number can be performed using the exclusive OR method which is a known technique. This exclusive OR method is based on the document "Journal of Chemical Infomation and Computer Scie
nces, Vol. 15, No. 3, 1975 p140-p147 ”.

As can be seen from this document, the outline of the exclusive OR method is as follows.

(1) The number of atoms constituting the ring structure is N
a, and the number of bonds is Nb, a set of N (= Nb-Na + 1) or more independent monocycles (independent monocycle set) is created. Here, “independently from each other” means that there are one or more bonds contained in only one of the two rings.

(2) Next, an arbitrary number of monocycles of N or more (duplication is not allowed) is selected from the independent monocycle set, and one of the bonds included in the selected monocycle subset is selected. If you select a bond that belongs to only one single ring (exclusive OR),
By connecting the selected bonds, another monocycle not included in the subset can be obtained.

(3) When the monocycle obtained in (2) is different from any of the monocycles constituting the independent monocycle set, it is added to form a new independent monocycle set.

(4) Returning to (2), processing is performed for all combinations of N or more monocycles, and repeated until no new monocycle is obtained.

(5) Since it is possible to obtain all mutually independent monocycles by (1) to (4), from the obtained independent monocycle set, the ring having the smallest number of ring members is N in order.
The SSSR is obtained by selecting the individual pieces.

SS obtained by this exclusive OR method
Taking SR as an example, the condensed ring 160 shown in FIG.
Is divided into a set of four single rings 161 to 163. Similarly, the condensed ring 170 shown in FIG. 11B is divided into a set of three single rings 171 to 173. That is, SSS
The exclusive OR method for obtaining R is a calculation method in which all the monocyclic rings that can be traced in the condensed ring are extracted, and N pieces are taken out in order from the smallest number of ring members to form a set.

Next, the highest priority among the obtained SSSRs (for example, 6-membered ring> 5-membered ring> 3-membered ring> 4-membered ring> 7-membered ring, ... A single ring (predetermined single ring) having a high priority is selected (S304). And the selected monocycle is an m-membered ring (m is
In the case of a natural number of 3 or more), a two-dimensional coordinate of each vertex is obtained as a regular m-gon (S305). Further, among the rings condensed to the single ring (specific single ring) for which the two-dimensional coordinates have already been obtained, the single ring with the highest priority is selected (S306).

Basically, the selection of a single ring in the processing of S304 and S306 is preferably performed in accordance with the priority order defined corresponding to the number of ring members. Further, in a monocycle having the same number of ring members, for example, a ring containing a nitrogen atom is in a lower rank, or a ring containing a double bond is in a higher rank. It is also preferable to further divide the rank into ranks. According to the knowledge of the inventor of the present application, when a 6-membered ring is selected as the highest basic order, a particularly aesthetically superior molecular structure diagram can be obtained.

Next, as shown in FIG. 12, a monocycle 181 fused to a monocycle (specific monocycle) 180 whose two-dimensional coordinates have already been obtained is selected, and this monocycle 181 is an n-membered ring (n Is
In the case of a natural number of 3 or more), the two-dimensional coordinates of each atom are obtained as an n-gon that shares k sides (k = 3 in FIG. 12) with the monocycle 180 (S307). Specifically, a single ring 18
Among the sides of the n-sided polygon that form one, k sides shared with the single ring 180 are the shared sides 182, and the other sides are the non-shared sides 183. Then, the length of the auxiliary straight line 186 connecting both ends 184 and 185 of the line segment composed of all the shared edges 182 is set to L (L is a known value), and each non-shared edge 18 is set.
Let the length of 3 be r (r is a constant value).

At this stage, the two-dimensional coordinates of each atom constituting the monocycle 180 have already been obtained, and the auxiliary straight line 1
The length L of 86 is a known value obtained from the two-dimensional coordinates of the atoms located at both ends 184 and 185. On the other hand, the length r is usually a fixed value that is uniformly determined by the single ring 180 and the single ring 181 except when performing exception processing described later. Thus, the single ring 180,181
By setting a constant value r on all sides of, the calculation for obtaining the two-dimensional coordinates of each atom can be performed at high speed.

Further, among the interior angles of the (n−k + 1) polygon which is composed of the auxiliary straight line 186 and all the non-shared edges 183,
The interior angle between the auxiliary straight line 186 and the non-shared side 183 is α (radian), and the interior angle between the non-shared sides 183 is β (radian). Then, r · cos {((n−k−1) π− (n
By calculating β that satisfies −k) β) / 2} = L · cos (β / 2), and by calculating α = (n−k−1) (π−β) / 2 (where π is Circularity), two-dimensional coordinates of each atom are obtained. Then, in the process of S306, if there is a single ring that has not been selected, the process returns to S306, and the processes of S306 and S307 are repeated (S30
8).

That is, in the processing of S307, among the atoms constituting the monocycle fused to a specific ring whose two-dimensional coordinates are known, all the atoms whose two-dimensional coordinates are unknown have bond length r and bond The unknown atoms are arranged so that the angles β are equal to each other, and the two-dimensional coordinates thereof are obtained. S307
The algorithm described above is used in the combination of rings included in the SSSR that characterizes fused rings,
It is excellent and effective in cases where the structure is particularly complicated, such as a condensed ring having a combination of rings that share one or more atoms and are condensed with each other, or a molecular structure diagram including the condensed ring. This is because the two-dimensional coordinates of atoms can be calculated at high speed by using the above-described coordinate calculation method, and the arrangement of atoms is symmetric with respect to the perpendicular bisector of the auxiliary straight line 186. The molecular structure diagram makes it easy to visually grasp the structure and is aesthetically superior.

The shared edge 182 is the connection A of the present invention,
The non-shared edge 183 corresponds to the bond B of the present invention. Thus, bond B includes a bond in which one atom is shared by the two rings but the other atom is not. Furthermore, in the condensed ring 160 shown in FIG. 10 (a), there are three combinations of rings that share two consecutive atoms and are condensed with each other, and in the condensed ring 170 shown in FIG. 10 (b), there are consecutive combinations. There are 2 combinations of rings that share 3 atoms and are fused together.
Exist.

When it is judged in the processing of S308 that the two-dimensional coordinates of all the single rings have already been obtained, and when the processing of S302 is completed, the annular part coordinate calculation routine 13b is terminated and the main routine 11 The process is returned to S40.

Generally, as the number of bonds extending from each atom increases, the frequency at which the atom whose two-dimensional coordinate is calculated in the processing of S307 overlaps or is extremely close to the atom whose coordinate has already been determined. Grows larger. Then, as a measure against such inconvenience, it is necessary to change the length of one bond to shift the position of the atom. Therefore,
The annular part coordinate calculation routine 13b incorporates an exception process for changing the bond length (details will not be described). When such an exception process is performed, the bond length is other than r. Become.

However, in consideration of the relationship between the number of connections and the proximity frequency described above, in the annular part coordinate calculation routine 13b,
When the number of bonds extending from each atom of the condensed ring to be treated is 3 or less, it is preferable that the treatment is performed so that the lengths of all the bonds have a constant value r. As a result, the calculation for obtaining the two-dimensional coordinates is speeded up, and the number of steps of the annular portion coordinate calculation routine 13b can be reduced.

Next, the chain portion coordinate calculation routine 13c will be described. The chain portion coordinate calculation routine 13c is a subroutine called by the processing of S40 of the main routine 11. As shown in the flowchart of FIG. 13, in the chain portion coordinate calculation routine 13c, first, all the terminal atoms that are the end portions of the chain structure are extracted and extracted from each atom classified into the chain portion. The terminal atom pair having the largest number of bonds contained therein is selected from the pair of terminal atoms (S401).

As shown in FIG. 14, the term “terminal atom” means, among a plurality of atoms bonded in a chain, atoms a to c that are the end of the chain structure. The term “terminal atom pair” means a combination of these terminal atoms a to c (a, b), (a, c),
Refers to (b, c). Here, the terminal atom pair (a, b),
The numbers of bonds included between (a, c) and (b, c) are 3, 10 and 11, respectively. Therefore, in the processing of S401, the terminal atom pair (b, c) is selected.

Then, the two-dimensional coordinates of each atom between the selected terminal atom pair are obtained (S402). As shown in FIG. 15, the two-dimensional coordinates of each atom 190 to 197 between the pair of terminal atoms (the pair of the terminal atom 190 and the terminal atom 197) have an angle (for example, 3 depending on the combination of adjacent bond species). When the heavy bonds are adjacent to each other, or when the double bond and the double bond are adjacent to each other, θ ₄ = 180 degrees, and in other cases, θ ₅ = 120 degrees) is used. From the one terminal atom 190, the length r is a constant value r,
The other terminal atom 197 is sequentially searched for. This two-dimensional coordinate is determined with consideration so as to satisfy the designation of the cis orientation and the trans orientation (trans orientation if not specified). It is preferable to accept the designation of the cis orientation or the trans orientation in the processing of the atom pair data extraction routine 12.

Next, the terminal atom having the largest number of bonds between the terminal atom for which the two-dimensional coordinate has not been obtained and the atom for which the two-dimensional coordinate has already been obtained (hereinafter referred to as branch point atom) is selected. (S403), two-dimensional coordinates of each atom between the branch point atom and the terminal atom are obtained (S404). As shown in FIG. 16, the two-dimensional coordinates of the atoms 198 to 200 between the branch point atom 192 and the terminal atom 200 are the branch point atom 1
The branching angle depending on the number of atoms bonded to 92 (for example, 3
Θ ₆ = 120 degrees for atomic bonds and θ _{7 for} 4 atomic bonds
= 90 degrees (θ ₇ is not shown). ) Is used, and the length between the atoms is set to a constant value r, and the values are sequentially obtained from the atom 198 toward the terminal atom 200. In S403,
If there is an atom that has not been selected, the process returns to S403 and the processes of S403 and S404 are repeated (S4
05). In the processing of S405, when it is determined that the positions of all the atoms have been obtained, the chain portion coordinate calculation routine 13c
Is terminated and the process returns to S50 of the main routine 11.

Next, the molecular structure diagram creation routine 13d will be described. The molecular structure diagram creation routine 13d is a subroutine called by the processing of S60 of the main routine 11. As shown in the flowchart of FIG. 17, in the molecular structure drawing creation routine 13d, first, each data of the binding table 62 stored in the main storage device 50 is read (S601). Then, based on the read two-dimensional coordinate data, element name data, bond atom pair data, and bond species data, image data of the molecular structure diagram is created (S602).

Creation of this image data is performed in the following procedure. First, the two-dimensional coordinate data of each atom is plotted on the image data. Next, each atom plotted based on the bond atom pair data is connected by a straight line. Then, based on the element name data, a symbol indicating the element name is entered on the side of the two-dimensional coordinate position of each atom. Further, based on the bond type data, a plurality of straight lines (one single bond, two double bonds, etc.) are drawn between the atoms in order to express the type of bond.

The image data 30a of the molecular structure diagram thus created is stored in the image memory 30. Then, after the processing of S602 ends, the molecular structure diagram creation routine 1
3d is ended, and the process is returned to S70 of the main routine 11.

Next, the ring chain determination routine 13e will be described. The ring chain determination routine 13e is the classification routine 13
This is a subroutine called by the processing of S201 of a. The ring chain determination routine 13e is executed for each data selected from the bond atom pair data in the bond table 62, and the selected bond atom pair data belongs to either the ring portion or the chain portion. It is to determine whether there is.

Explaining along the flowchart of FIG. 18, the ring chain determination routine 13e first sets the attributes of all atoms in the atom table 62a included in the bond table 62 in the column of attributes.
"0" is written (S2011). Then, "1" is written in the attribute column of the first atom constituting the selected bond atom pair to be determined, and "2" is written in the attribute column of the second atom (S2012). Next, "1" is set to the flag of the reserved predetermined area in the main storage device 50 (S20).
13). Further, it is determined whether "1" is set in the flag (S2014). When it is determined in the process of S2014 that "1" is not set in the flag, "chain" is written in the structure column of the atom pair table 62b (S20).
15).

If it is determined in the process of S2014 that the flag is set to "1", the flag is set to "0" (S2016). Then, all the atoms (excluding the atom having the attribute "2" forming the bond atom pair to be determined) that are bonded to the atom having the attribute "1" are extracted (S201).
7). In the process of S2017, if the atom bonded to the atom of the attribute “1” is not extracted (NO), the process of S2015 is performed. In addition, in the process of S2017, when the atom that is bonded to the atom of the attribute “1” is extracted (YES),
Furthermore, for each extracted atom, the following (1)
The calculation of (4) is repeated.

(1) It is determined whether the attribute of the atom is "0" (S2018).

(2) If the attribute of the atom is "0" in the process of S2018, "1" is entered in the attribute column of the atom.
Is written and the flag is set to "1" (S2019).

(3) If the attribute of the atom is not "0" in the process of S2018, the attribute of the atom is "1".
It is determined (S201A).

(4) After the processing of S2019 is completed,
Alternatively, if the attribute is “1” in the process of S201A, the process is returned to S2018, the remaining extracted atoms are repeated, and (1) to
When the calculation of (3) is completed, the process is returned to S2014 (S201B).

(1) for all the extracted atoms
In the process of S201A in the middle of the loop operation of (3), if the attribute of the atom is not “1” (inevitably, the attribute of the atom is “2”), the column of the structure of the atom pair table 62b. The "ring" is written in (S201C). Furthermore, S20
15 or after the processing of S201C is completed, the remaining bond atom pairs to be determined are selected, and the ring chain determination routine 13e is selected.
Is repeatedly executed. Then, after the ring chain determination for all bond atom pairs is completed, the ring chain determination routine 13e
Ends and the process returns to S202 of the classification routine 13a.

Next, the annular portion detection routine 13f will be described. The annular portion detection routine 13f is a subroutine called by the processing of S202 of the classification routine 13a. As shown in the flowchart of FIG. 19, the cyclic part detection routine 13f first creates a partial bond table excluding the bonds consisting of the atom pairs belonging to the chain structure (S2).
021). Next, an arbitrary atom is selected from this partial bond table (S2022). And from the selected atoms,
All the traceable atoms are selected along the bond given by the bond atom pair data (S2023).

The atom thus selected is given a partial structure number different from the partial structure number (if any) already used (S2024). Furthermore, it is determined whether there is an atom to which the partial structure number is not given (S20
25). If it is determined in S2025 that an atom having no partial structure number is present, an arbitrary atom is selected from the atoms having no partial structure number (S2026), and the process returns to S2023. Also, S2
In the processing of 025, when it is determined that the partial structure numbers have already been given to all the atoms, the ring portion detection routine 1
After 3f, the process returns to S203 of the classification routine 13a.

After all, in classifying the compound into the ring portion and the chain portion, if the ring portion detection routine 13f is executed,
One ring part of a compound can be computer-recognized as a set of atoms having the same partial structure number. Further, the type (number) of the cyclic portion contained in the compound corresponds to the type of partial structure number.

Next, the chain portion detection routine 13g will be described. The chain portion detection routine 13g is a subroutine called by the processing of S203 of the classification routine 13a. As shown in the flowchart of FIG. 20, the chain portion detection routine 13g first creates a partial bond table excluding the bonds consisting of the atom pairs belonging to the cyclic structure (S2).
031). Next, an arbitrary atom is selected from this partial bond table (S2032). And from the selected atoms,
All the traceable atoms are selected along the bond given by the bond atom pair data (S2033).

A partial structure number different from the partial structure number (if any) already used is given to the atom thus selected (S2034). Furthermore, it is determined whether there is an atom to which the partial structure number is not given (S2
035). When it is determined in S2035 that there is an atom to which the partial structure number is not given, an arbitrary atom is selected from the atoms to which the partial structure number is not given (S2036), and the process is returned to S2033. Also, S2
In the processing of 035, when it is determined that the partial structure numbers have already been given to all the atoms, the chain portion detection routine 1
3g is ended, and the process is returned to the end of S203 of the classification routine 13a.

After all, in classifying the compound into the cyclic portion and the chain portion, if the chain portion detection routine 13g is executed,
One chain of a compound can be computer-recognized as a set of atoms having the same partial structure number. Further, the type (number) of chain-like portions contained in the compound corresponds to the type of partial structure number.

Next, the image data 3 displayed on the display 70 by the processing of S70 of the main routine 11.
Examples of 0a and 30b are shown in FIGS. 21 (a) and 21 (b).
Shown in The fused ring in FIGS. 21 (a) and 21 (b) is S
The bond atom pair data accepted in the processing of 10 is the data of the compound consisting of only the condensed ring, and is the minimum number of ring members necessary for expressing all the atoms and bonds constituting the condensed ring. The data is for a condensed ring in which the set consists of only one 5-membered ring and one 6-membered ring, and the 5-membered ring and the 6-membered ring are condensed by sharing three atoms. It is a display example in the case. The image data 30a is a molecular structure diagram created by condensing a 5-membered ring to a 6-membered ring preferentially drawn as a regular hexagon, and the image data 30b is preferentially drawn as a regular pentagon. It is a molecular structure figure created as a 6-membered ring condensed to a 5-membered ring.

Also in these data, S307 and S307
Since all bond lengths are calculated with a constant value r in the processing of 309, the bond lengths of the molecular structure diagrams shown in the image data 30a and 30b are all equal. in this way,
Since the length of each bond in the molecular structure diagram is unified to a constant value r for calculation, the calculation process is speeded up and the number of steps of the calculation program is reduced.

From the above, the molecular structure diagram display program 10 stored in the molecular structure diagram display storage medium 1 is optimal for creating and displaying a molecular structure diagram of a complicated structure at high speed and neatly. is there.

The present invention is not limited to the above embodiment, but various modifications can be made. For example, when atoms are close to each other or intersect with each other, the bond included in the chain portion for which cis orientation or trans orientation is not specified is changed from cis orientation to trans orientation or from trans orientation to cis orientation, and the You may add the processing which avoids an intersection. In addition, when a molecular structure whose orientation is conventionally determined is included, the orientation of the entire molecular structure diagram may be changed to match it. As such, conventionally oriented molecules include steroids, vitamins and sugars.

[0085]

As described in detail above, the first storage medium for displaying a molecular structure diagram of the present invention automatically executes the molecular structure diagram by executing the molecular structure diagram display program stored in the program area. Can be generated. That is, the bond atom pair data showing the bond relation of each atom constituting the compound is extracted by the atom pair data extraction routine, and the molecular structure diagram of the compound is created by the molecular structure diagram creation routine based on the bond atom pair data. It

In particular, the bond atom pair data is data of a compound consisting of only condensed rings, and the set of rings having the minimum number of ring members necessary for expressing all atoms and bonds constituting the condensed ring is When the ring consists of only one 5-membered ring and one 6-membered ring and the 5-membered ring and the 6-membered ring share three atoms and are condensed, all the bond lengths are the same. Will be created. Then, the molecular structure diagram of the compound created in the molecular structure diagram creating routine is displayed on the display by the molecular structure diagram displaying routine.

As described above, in the molecular structure drawing creation routine, all bond lengths are calculated to be the same.
A molecular structure diagram can be created at high speed without increasing the size of the program or the amount of data required.

With the second storage medium for displaying a molecular structure diagram of the present invention, the molecular structure diagram can be automatically generated by executing the molecular structure diagram display program stored in the program area. That is, the bond atom pair data showing the bond relation of each atom constituting the compound is extracted by the atom pair data extraction routine, and the molecular structure diagram of the compound is created by the molecular structure diagram creation routine based on the bond atom pair data. It In particular, when the bond atom pair data is data for a condensed ring in which the number of bonds extending from each atom is 3 or less, all bond lengths are created to be the same. Then, the molecular structure diagram of the compound created by the molecular structure diagram creation routine is displayed on the display by the molecular structure view display routine.

As described above, in the molecular structure drawing creation routine, since all bond lengths are calculated to be the same,
A molecular structure diagram can be created at high speed without increasing the size of the program or the amount of data required.

Further, with the third storage medium for molecular structure diagram display of the present invention, the molecular structure diagram can be automatically generated by executing the molecular structure diagram display program stored in the program area. That is, the bond atom pair data showing the bond relation of each atom constituting the compound is extracted by the atom pair data extraction routine, and the molecular structure diagram of the compound is created by the molecular structure diagram creation routine based on the bond atom pair data. It In particular, the bond atom pair data is data for a compound consisting of only condensed rings, and the rings included in the set of rings having the minimum number of ring members necessary for expressing all atoms and bonds forming the condensed ring. In the combination of, when any pair of rings share three or more atoms and are condensed with each other, each bond in the pair of rings is shared with the bond A in which the atoms are shared by the pair of rings. The molecular structure diagram is prepared so that the length of the bond B and the angle between the bonds B are the same for each ring. Then, the molecular structure diagram of the compound created by the molecular structure diagram creation routine is displayed on the display by the molecular structure view display routine.

As described above, in the molecular structure drawing routine, in a pair of rings that are condensed with each other, the bond length and the angle between the bonds whose atoms are not shared by the pair of rings are calculated to be the same for each ring. Therefore, a molecular structure diagram with high symmetry can be created at high speed.

The use of the first to third molecular structure diagram display storage media of the present invention makes it easy to accumulate a large amount of binding table data. Therefore, the present invention is useful for constructing a compound structure database. . Because, according to the present invention,
Even with a rough handwritten molecular structure diagram, at high speed,
This is because an accurate and clean shaping process is performed and a join table is automatically created. Further, if the join table is directly input, a larger amount of data can be accumulated.

[Brief description of the drawings]

FIG. 1 is a block diagram showing a data structure of a storage medium for displaying a molecular structure diagram according to an embodiment of the present invention.

FIG. 2 is a block diagram showing a configuration of an information processing device.

FIG. 3 is a diagram showing a structure of a connection table.

FIG. 4 is a diagram showing an outline of processing of a molecular structure diagram display program.

FIG. 5 is a flowchart showing a flow of processing of a main routine.

6 (a) to 6 (c) are diagrams showing a method of connecting a ring portion and a chain portion.

FIG. 7 is a flowchart showing a processing flow of an atom pair data extraction routine.

FIG. 8 is a flowchart showing a processing flow of a classification routine.

FIG. 9 is a diagram showing a state in which each bond atom pair data is classified into a ring portion and a chain portion.

FIG. 10 is a flowchart showing a processing flow of an annular portion coordinate calculation routine.

11 (a) and (b) are diagrams showing a state in which a condensed ring is divided into a plurality of single rings by an exclusive OR method.

FIG. 12 is a diagram showing the two-dimensional coordinates of each atom constituting a monocycle fused to a specific monocycle.

FIG. 13 is a flowchart showing a processing flow of a chain portion coordinate calculation routine.

FIG. 14 is a diagram showing a pair of terminal atoms that are the ends of a chain structure.

FIG. 15 is a diagram showing two-dimensional coordinates of each atom forming a chain portion.

FIG. 16 is a diagram showing two-dimensional coordinates of each atom forming a chain portion.

FIG. 17 is a flowchart showing a processing flow of a molecular structure diagram creation routine.

FIG. 18 is a flowchart showing a processing flow of a ring chain determination routine.

FIG. 19 is a flowchart showing a processing flow of an annular portion detection routine.

FIG. 20 is a flowchart showing a processing flow of a chain portion detection routine.

21A and 21B are diagrams showing examples of image data displayed on a display.

[Explanation of symbols]

1 ... Molecular structure diagram display storage medium, 10 ... Molecular structure diagram display program, 11 ... Main routine, 12 ... Atomic pair data extraction routine, 13 ... Molecular structure diagram creation routine, 13
a ... Classification routine, 13b ... Annular portion coordinate calculation routine,
13c ... Chain portion coordinate calculation routine, 13d ... Molecular structure diagram creation routine, 13e ... Ring chain determination routine, 13f ... Ring portion detection routine, 13g ... Chain portion detection routine, 14
... Molecular structure diagram display routine, 20 ... Information processing device, 30
... image memory, 31 ... working memory, 40 ... storage medium reader, 50 ... main storage device, 51 ... operating system, 60 ... hard disk device, 61 ... combination table file, 70 ... display, 71 ... mouse, 72 ... keyboard , 73 ... Printer, 80 ... CPU, A ... Program area, B ... Header area.

────────────────────────────────────────────────── ───

[Procedure amendment]

[Submission date] March 6, 1996

[Procedure amendment 1]

[Document name to be amended] Statement

[Name of item to be corrected] 0029

[Correction method] Change

[Correction contents]

Next, the two-dimensional coordinates of each atom in the chain portion are calculated based on the bond atom pair data forming the chain portion (S40). This calculation is performed by the chain coordinate calculation routine 13
Call c. Then, the chain portion is moved / rotated to couple the annular portion and the chain portion (S50). Specifically, as shown in FIGS. 6A to 6C, the annular portion 1
18 predetermined bonds 119 and chain 110 predetermined bonds 1
The coordinate conversion is performed on the two-dimensional coordinate data of each atom of the chain portion 110 obtained by the processing of S40 so that 11 and 11 are matched. In particular, each bond 11 extending from the atom 112 of the bond
While adjusting so that the branch angles θ _{1 to} θ _{3 of 1,} 113 and 114 are equal (θ ₁ = θ ₂ = θ ₃ ), the chain portion 11
Rotate 0.

[Procedure amendment 2]

[Document name to be amended] Statement

[Correction target item name] 0034

[Correction method] Change

[Correction contents]

The atom number is written in the atom number column of the atom table 62a in correspondence with the data about the input atom (for example, 1, 2, 3, ... In the input order of the atom). Further, the input data regarding the bond relation of the atoms is written in the column of the bond atom pair of the atom pair table 62b. Furthermore, when the operator inputs the element name of each atom, the element name is written in the element name column of the atom table 62a. Similarly, when the operator inputs the bond multiplicity connecting the bond atom pairs, the bond multiplicity is written in the bond type column of the atom pair table 62b.

[Procedure 3]

[Document name to be amended] Statement

[Name of item to be corrected] 0057

[Correction method] Change

[Correction contents]

When it is determined in the processing of S308 that the two-dimensional coordinates of all the rings forming the SSSR have already been obtained,
And when the processing of S302 ends, the annular portion coordinate calculation routine 13b ends and S4 of the main routine 11 ends.
Return processing to 0.

[Procedure amendment 4]

[Document name to be amended] Statement

[Correction target item name] 0063

[Correction method] Change

[Correction contents]

Next, the terminal atom having the largest number of bonds between the terminal atom for which the two-dimensional coordinate has not been obtained and the atom for which the two-dimensional coordinate has already been obtained (hereinafter referred to as branch point atom) is selected. (S403), two-dimensional coordinates of each atom between the branch point atom and the terminal atom are obtained (S404). As shown in FIG. 16, the two-dimensional coordinates of the atoms 198 to 200 between the branch point atom 192 and the terminal atom 200 are the branch point atom 1
The branching angle depending on the number of atoms bonded to 92 (for example, 3
Θ ₆ = 120 degrees for atomic bonds and θ _{7 for} 4 atomic bonds
= 90 degrees (θ ₇ is not shown). ) Is used, and the length between the atoms is set to a constant value r, and the values are sequentially obtained from the atom 198 toward the terminal atom 200. Then S405
If there is an atom that has not been selected, the process returns to S403 and the processes of S403 and S404 are repeated. In the processing of S405, when it is determined that the positions of all atoms have been obtained, the chain portion coordinate calculation routine 1
3c is ended, and the process is returned to S50 of the main routine 11.

[Procedure Amendment 5]

[Document name to be amended] Statement

[Correction target item name] 0065

[Correction method] Change

[Correction contents]

Creation of this image data is performed in the following procedure. First, the two-dimensional coordinate data of each atom is plotted on a two-dimensional screen. Next, each atom plotted based on the bond atom pair data is connected by a straight line. Then, based on the element name data, a symbol indicating the element name is entered on the side of the two-dimensional coordinate position of each atom. Further, based on the bond species data, the number of straight lines between atoms expressing bonds is equal to the multiplicity of bonds (one for single bond, two for double bond, etc.).

[Procedure correction 6]

[Document name to be amended] Drawing

[Correction target item name] Fig. 6

[Correction method] Change

[Correction contents]

FIG. 6

Claims (3)

[Claims] 1. A program area for storing a program is provided, and the program can be executed by the information processing apparatus by reading the program stored in the program area using a predetermined information processing apparatus. A storage medium, in the program area, an atom pair data extraction routine for extracting bond atom pair data indicating a bond relationship between atoms constituting a compound, and the bond atom extracted by the atom pair data extraction routine. A molecular structure diagram creation routine that creates a molecular structure diagram of the compound based on the paired data, and a molecular structure that displays the molecular structure diagram of the compound created by the molecular structure diagram creation routine on the display of the information processing device. A molecular structure diagram display program having a diagram display routine is stored. In the routine, the bond atom pair data extracted in the atom pair data extraction routine is data of a compound consisting of only a condensed ring, and is the minimum necessary to express bonds with all atoms constituting the condensed ring. A ring having a minimum number of ring members is composed of only one 5-membered ring and one 6-membered ring, and the 5-membered ring and the 6-membered ring are condensed by sharing 3 atoms. In the storage medium for displaying a molecular structure diagram, the molecular structure diagram of the compound is prepared so that all the bonds have the same length. 2. A program area for storing the program is provided, and the program can be executed by the information processing apparatus by reading the program stored in the program area using a predetermined information processing apparatus. A storage medium, in the program area, an atom pair data extraction routine for extracting bond atom pair data indicating a bond relationship between atoms constituting a compound, and the bond atom extracted by the atom pair data extraction routine. A molecular structure diagram creation routine that creates a molecular structure diagram of the compound based on the paired data, and a molecular structure that displays the molecular structure diagram of the compound created by the molecular structure diagram creation routine on the display of the information processing device. A molecular structure diagram display program having a diagram display routine is stored. In the routine, if the bond atom pair data extracted by the atom pair data extraction routine is data for a condensed ring in which the number of bonds extending from any atom is 3 or less, the lengths of all bonds are A storage medium for displaying a molecular structure diagram, characterized in that the molecular structure diagram of the compound is created so that the compounds have the same size. 3. A program area for storing the program is provided, and by reading the program stored in the program area using a predetermined information processing apparatus, the program can be executed by the information processing apparatus. A storage medium, in the program area, an atom pair data extraction routine for extracting bond atom pair data indicating a bond relationship between atoms constituting a compound, and the bond atom extracted by the atom pair data extraction routine. A molecular structure diagram creation routine that creates a molecular structure diagram of the compound based on the paired data, and a molecular structure that displays the molecular structure diagram of the compound created by the molecular structure diagram creation routine on the display of the information processing device. A molecular structure diagram display program having a diagram display routine is stored. In the routine, the bond atom pair data extracted in the atom pair data extraction routine is data of a compound consisting of only a condensed ring, and is the minimum necessary to express bonds with all atoms constituting the condensed ring. In the combination of rings included in the set of rings with the minimum number of ring members,
When any pair of rings are fused with each other by sharing three or more atoms, each bond in the pair of rings is not shared with the bond A in which the atom is shared by the pair of rings. A storage medium for displaying a molecular structure diagram, characterized in that a molecular structure diagram of the compound is prepared so that the length of the bond B and the angle between the bonds B are equal for each ring. .