JP3103176B2 - Molecular design support device and support method - Google Patents

Description

DETAILED DESCRIPTION OF THE INVENTION

[0001]

BACKGROUND OF THE INVENTION 1. Field of the Invention The present invention relates to a molecular design support apparatus and a support method for generating or changing a molecular structure by using a graphic display function or the like. Design support system that can improve the accuracy of information and information and can create molecular structure information that fully reflects the user's will from the initial stage
And support methods .

[0002] Improvement of computer performance and molecular orbital method (M
O), molecular force field method (MM), molecular dynamics (MD), etc., and with the development of theoretical chemistry calculation methods, practical use of molecular design support systems in advanced research fields such as chemistry, pharmaceutical chemistry and material engineering Needs are increasing. In order to perform theoretical chemical calculations, it is necessary to create three-dimensional structure information of the calculation target substance (compound) as input data. The quality of this input data depends on the reliability of the obtained calculation results,
It greatly affects versatility.

[0003]

2. Description of the Related Art These data specify the absolute or relative positional relationship of individual atoms belonging to a molecule, and are indispensable for performing theoretical chemical calculations. However, these data are not directly familiar to the user. Therefore, the relative positional relationship between the component structures, such as the bond distance, bond angle, and torsion angle, required when assembling a new molecular structure by changing the two molecular structure parts or changing the molecular structure. Specific work becomes troublesome.
That is, the user requires a great deal of labor for assembling a new molecular structure, and there arises a problem that the user cannot concentrate on only the original purpose such as analysis of theoretical chemical calculation results and development of theory. In addition, data creation requires skill, and there is a risk that human errors may occur during the creation process.

Therefore, various molecular design support systems utilizing a graphic function of a computer have been proposed and put into practical use for the purpose of increasing the efficiency of creating new molecular structure information and improving data accuracy. That is, in the creation of three-dimensional molecular structure information in a conventional molecular design support system, (1) basic compounds (basic molecular structures) such as functional groups having complete information on atomic bond relations are prepared in advance, A method of obtaining the target molecular structure by simply combining known three-dimensional partial structures such as these functional groups. (2) A constant method based on empirical rules with reference to two-dimensional information such as intramolecular binding information. Method of generating three-dimensional data by internal data conversion according to rules, (3) Method of obtaining three-dimensional data by performing rough structure optimization by energy calculation such as simple molecular mechanics calculation, (4) A method of using the above methods in combination has been proposed.

When a molecular structure is changed by rotating a partial structure around a specific bond axis contained in a molecule (conformational change), other molecules attached to atoms at both ends of the designated bond axis are required. Monitoring is performed by a Newman projection view (Newman projection view) which displays a relative positional relationship of the combination of the above.

[0006]

These conventional methods are useful when preparing local three-dimensional structure data of atomic groups belonging to a specific stable partial structure such as various functional groups. However, on the other hand, the structure of a part having three-dimensional arbitrariness (for example, a single bond capable of freely rotating with a small energy barrier or a plurality of possible conformations in a ring structure constrained to some extent) is also a system. Since it is automatically designated from the side, there is a problem that a molecular structure that is not intended by the user is often generated. This is because the intention of the user is not sufficiently reflected when creating the three-dimensional structure data.

[0007] Further, when monitoring by a Newman projection diagram used at the time of changing the conformation, the local information display around the coupling axis such as anti and gauche is limited, and the dynamic information coupled to the local information display is displayed. No information is given about the conformational change. For this reason, there is a problem that the rotation state of the entire molecular structure cannot be grasped, and the desired molecular structure cannot be easily and efficiently generated and changed.

Accordingly, an object of the present invention is to provide a molecular design support apparatus and a support method capable of easily, efficiently and accurately generating a molecular structure desired by a user. It is another object of the present invention to provide a molecular design support apparatus and a support method capable of performing an operation of creating a molecular structure reflecting a three-dimensional structure intended by a user from the initial stage of assembling the molecular structure. Still another object of the present invention is to provide a molecular design support apparatus and a support capable of realizing a change in the conformation of a partial structure or the like with sufficient operability under sufficient information display to a user.
Is to provide a way .

[0009]

FIG. 1 is a diagram illustrating the principle of the present invention. 12 is the generation or conformation of a new molecular structure
A graphic display device for displaying a molecular structure or the like required when the application is changed, 12a is a main window for displaying a target molecular structure 21 in a half vector format, and 12b is various reference structures 22a, 22b.
Reference numerals b, 22c, 22d,... are displayed in a half vector format. Reference numeral 12c is a structural change subwindow used to display a projected view of the molecular structure and to be used when the molecular structure is changed. Reference subwindow 1
2b has windows 12b-1 to 12b-8 for displaying various basic molecular structures in a half-vector format, and a composition changing sub-window 12c is a window 12c for displaying a projection view from above the binding axis. 1, a window 12c-2 for displaying a projection from the coupling axis direction, and a window 12c-3 for displaying a projection from the coupling axis side.

[0010]

When a new molecular structure is generated by combining a second molecular structure with a first molecular structure, the first molecular structure 21 is displayed in the main window 12a in a half vector format, and the second molecular structure is displayed. The structure 22d is displayed in the sub-window 12b in a half vector format, and when the binding axes 21 'and 22d' of the first and second molecular structures are designated, the designated two binding axes face each other to form one straight line. A new molecular structure 23 is generated and displayed on the main window 12a. As described above, the molecular structure can be easily and efficiently generated only by designating the two bonding axes of the first and second molecular structures that are bonded to each other.

Further, a projection 24a projected from above the bonding axis of the novel molecular structure 23, a projection 24b projected from the direction of the bonding axis, and a projection 24c projected from the side of the bonding axis are shown in sub-windows 12c-1 to 12c, respectively. -3, a rotation operation of the second molecular structure 22d is performed in a predetermined sub-window with the bonding axis as a rotation axis, and a change in the molecular structure due to the rotation is displayed in the main window and each sub-window to display a desired molecular structure. Generate. In this way, the molecular structure can be determined while visually monitoring the state of the molecular structure change by rotation in the main window and the sub-window, and the operation performance is good, and the molecular structure desired by the user can be generated with high accuracy. Furthermore, from the initial stage of assembling the molecular structure, the operation of directly creating the molecular structure reflecting the three-dimensional structure intended by the user can be performed.

Further, when performing a conformation change operation, the target molecular structure is displayed in the main window 12a in a half vector format, a predetermined binding axis of the molecular structure is designated as a rotation axis, and the molecular structure is designated via the binding axis. One of the two molecular structure portions to be combined is designated, and the designated molecular structure portion is rotated by a rotation operation to change the target molecular structure. In this way, the molecular structure can be efficiently changed by a simple operation.

Further, a projection view in which the target molecular structure is projected from above the designated binding axis, a projection view in the direction of the binding axis, and a projection view in the side of the binding axis are respectively shown in a sub-window 12.
Displayed in c-1 to 12c-3, perform rotation operation of the designated molecular structure part using the designated bond axis as the rotation axis in the predetermined sub-window, and display the molecular structure change due to the rotation in the main window and each sub-window. The target molecular structure is changed to a desired molecular structure. In this manner, the molecular structure can be changed while visually monitoring the state of the molecular structure change due to the rotation in the main window and the sub-window, so that the operation performance is good and the molecular structure desired by the user can be generated with high accuracy.

[0014]

DESCRIPTION OF THE PREFERRED EMBODIMENTS Overview of the Present Invention The molecular design system of the present invention automatically functions as needed when performing a manipulation of a molecular main structure, a sub-window for displaying a reference structure, and a molecular structure. ,
It has one or more sub-windows that display a projection of the peripheral area around the operation center from a specific direction in conjunction with the change operation, and creates or creates a continuous molecular structure by operating various input devices such as a mouse. Make changes possible.

The user freely creates and changes the molecular structure in the main window while using the reference sub-window and the structure changing sub-window. In the reference subwindow, a plurality of reference structures are displayed in the same format (half vector format) as the main window, and a required structure is introduced in the main window to display the target molecule structure in the main window. Alternatively, it is added to the target molecular structure.

In the sub-window for changing the structure, a projection view from the connection axis direction, a projection view from above the connection axis, a projection view from the side of the connection axis, or a plurality of these views is provided for the peripheral area around the operation center. Simultaneously display the projections of
The sub-windows operate in conjunction with each other, and when a rotation operation is performed, the entire projection changes simultaneously according to the rotation. Furthermore, the display range of the projection view on this subwindow is user-defined.
This function dynamically changes according to the user's specification.
The user obtains only necessary information according to the situation. Even when there are a plurality of operation centers, the same function is simultaneously realized for all of them.

[0017] an example block diagram of a molecular design support system of the entire configuration diagram 2 the present invention, are denoted by the same reference numerals as in FIG. 1. 11
Is a processing unit of the molecular design support system, and 12 is a graphic display device.
Molecular structure 21 to be newly created or changed
, A sub-window 12b for displaying the reference molecular structures 22a, 22b, 22c, 22d... In a half vector format, a projection view of the molecular structure, A sub-window 12c for changing the structure to be used is provided. The reference sub-window 12b has windows 12b-1 to 12b-8 for displaying various basic molecular structures 22a to 22d in a half vector format, and the structural change sub-window 12c is a projection view from above the binding axis. , A window 12c-2 for displaying a projection view from the connection axis direction, and a window 12c-3 for displaying a projection view from the connection axis side.

Reference numeral 13 denotes a mouse for performing various operations, and reference numeral 14 denotes a mouse input control unit. The mouse 13 has various switches 13
a, 13b, 13c and a trackball (not shown) are provided, and the screenball is rotated by rotating the trackball.
By moving the mouse cursor MCS on the mouse, turning on the first switch 13a, inputting the coordinate value or menu command of the cursor instruction point, or moving the cursor while keeping the second switch 13b on. By moving, the molecular structural figure is moved (dragged). The mouse input control unit 14 generates a movement signal for moving the mouse cursor MCS in each axis direction according to the rotation of the track ball of the mouse 13, and outputs the on / off state of each switch. Reference numeral 15 denotes a database composed of a hard disk and the like, and stores a basic molecular structure and molecular information of a created molecular structure as a file.

Molecular information The molecular information MLD that defines the molecular structure has the molecular name MLN.
M, the number of atoms constituting the molecule ATNO. , Is a set of component information ART relating to atoms in a molecule, and the component information ART of each atom includes atomic data ATM and binding data ACN.

The atom data ATM includes (1) atom identification data a ₁ , (2) atom valence a ₂ , (3) central atom coordinate value a ₃ ,
(4) hybrid orbital number a ₄ atoms, contains coordinate values a ₅ binding end of each hybrid orbital (5). Further, the bond data ACN includes (1) the atomic number b ₁ of the bond partner for each hybrid orbital,
(2) and the number b ₂ hybrid orbital, contains (3) bond order b _3.

FIG. 3 shows molecular information ML of CH3COOH acetate.
D. FIG. 4 is a molecular structure diagram expressing the molecular information of the acetic acid in a half vector format, and the element symbols (C, O,
The suffix number H) indicates an atomic number, and the number assigned to the hybrid orbital (half vector) of each atom indicates the number of the hybrid orbital.

The acetic acid skeleton has an sp3-type carbon C ₁ constituting a methyl group and an sp2-type carbon C ₂ constituting a carboxyl group.
And carbonyl sp2-type oxygen O ₃ and alcohol (d-
Ether) and sp3 form oxygen O _4, is a collection of a total of eight atoms parts of the four hydrogen H ₅ to H _8. Therefore, the number of atoms of acetic acid, ATNO. Is 8, and the part information ATM for each atom
_{1 to} ATM ₈ are created, and the molecular information MLD of acetic acid is defined.

ATM ₁ is part information of the sp3-type carbon C ₁ constituting a methyl group, and includes atom identification data (C-sp
2) a ₁ , atomic valence (= 4) a ₂ , central atom coordinate value (0.0
00000,0.00000, 0.000000) a ₃ , the number of hybrid orbitals of the atom (=
3) a ₄ , atomic data consisting of the coordinate value a ₅ of the bonding end of each of the three hybrid orbitals, the atomic number b ₁ of the partner to which the first to third hybrid orbitals are bonded, and the hybrid orbital number b _2, includes a combined data consisting of bond orders b _3.

Explaining the bond, sp2-type carbon C
_{The first} hybrid orbit of 1 is bonded to the first hybrid orbit of the atom of atomic number 2 (sp3-type carbon C ₂ ) with a bond order of 1, and
The third hybrid orbital is the atom of atomic number 3 (carbonyl sp2
Bond with the first hybrid orbital of oxygen O ₃ ) with the bond order 2 and the third hybrid orbital with the first hybrid orbital of the atom of atomic number 4 (alcohol sp3 type oxygen O ₄ ) and bond order 1 It is shown that they are connected by. Of course, the data corresponds one-to-one, and the same result can be obtained by following from the partner.

The part information ATM ₂ of the sp2-type carbon C ₂ constituting the carboxyl group and the carbonyl sp2-type oxygen O ₃
Parts information ATM _3, alcohol - part information ATM ₅ ~ of part information ATM, 4 hydrogens H ₅ to H ₈ Le sp3 form oxygen O ₄
ATM ₈ has similar data.

The generation process Figures 5 and novel molecular structure 6 is a flow diagram of generation processing of new molecular structures by molecular design support system according to the present invention. It is assumed that a new molecular structure is generated by adding a vinyl group to the para-position of the methylbenzene skeleton.

As shown in FIG. 7, a molecular structure 21 having a methylbenzene skeleton is represented by a half vector format in a main window 1.
In the state shown in FIG. 2a, the reference molecular structures 22a to 22d... Including the desired vinyl group are called from the database 15 and displayed in half vector format in the windows 12b-1 to 12b-8 of the reference subwindow 12b. (Step 10
1). A desired reference molecular structure can be displayed in the sub-window 12b by a page turning operation.

In this state, the end position of the half vector 22d 'of the predetermined hybrid orbit (bonding axis) of the vinyl group 22d to be added to the methylbenzene skeleton 21 is determined by the mouse cursor MC.
Hit with S and the second switch 13 of the mouse 13
b is pressed (turned on) (step 102).

Then, while the second switch 13b remains on, the mouse cursor MCS is moved to move the molecular structure diagram of the vinyl group (dragging), and the mouse cursor MCS is moved to the methyl displayed on the main window 12a. It is positioned at the end of the half vector 21 'at the para position (bonding axis) of the benzene skeleton 21. As a result, the end of the half vector 22d 'of the vinyl group 22d overlaps the end of the half vector 21' of the methylbenzene skeleton 21 (step 103).

After positioning the mouse cursor, the mouse 13
Is released (step 1).
04), the processing unit 11 makes the ends of the half vector 21 'and the half vector 22d' face each other so as to be in a straight line.
(Anti-type bond) The two molecular structures are combined to form a molecular structure 23 having a paramethylstyrene skeleton. Thereafter, the coordinates of each atom of the added vinyl group 22d and the coordinates of each hybrid orbital terminal are calculated and combined. The state is displayed on the main window 12a as shown in FIG. 8 (steps 105 and 106).

The sub-windows 12c-1, 12c-
As shown in FIG. 8, each of 2, 2c-3 and 24c-3 is a projection 24a in which a paramethylstyrene skeleton 23, which is a novel molecular structure, is projected from above the bond axis,
b, display a projection 24c from the side of the coupling axis (step 107). At this point, a change / decision operation of the conformation using these sub-windows becomes possible. The added vinyl group is the rotating group, the added methylbenzene skeleton is the fixed group, and the rotating group is distinguished by color in each subwindow 12c-1, 12c-2, 12c-3. Then, the projection is displayed (see the dotted line).

Next, the user determines whether or not it is necessary to rotate the rotating side atomic group (vinyl group) with the bond axis as the rotation center axis (step 108), and if necessary, performs a rotating operation. Rotate the rotating side atomic group (Step 10)
9). The rotation operation is performed by hitting a part of the rotating side atomic group with the mouse cursor MCS in the sub-window 12c-2, and dragging by rotating the mouse trackball while the second switch 13 of the mouse 13 is on. This is done by rotating. During the rotation operation by dragging, the molecular structure diagram of the main window 12a and the projection diagrams displayed in the other sub-windows 12c-1 and 12c-3 also change in real time, and the state of the structural change due to the rotation is visually observed. Can be monitored. Also, by displaying the rotation angle in the sub-window 12c-2 at the same time, the numerical information can be read.

When the user finishes dragging at an angle determined to be appropriate, the rotation function ends at that point, and the processing unit 11 determines the center coordinates of each atom of the rotating atomic group based on the drag amount (rotation angle) θ. Then, the coordinates of the terminal of each binding axis (hybrid orbit) are corrected, and the molecular structure diagram and projection diagram after the rotation operation are displayed as shown in FIG. 9 (steps 110 to 112).

Then, using the obtained position data, the atomic data of each atom forming the novel molecular structure (para-methylstyrene skeleton) 23 is created (step 113). When the creation of the atomic data is completed, the bond order of the bond axis is determined in consideration of the valence of the two atoms bonded via the bond axis and the bond orders of the other orbitals of the atom (step 11).
4).

When the bond order is determined, bond data is created (step 115), and the process of adding the additional molecular structure (vinyl group) 22d to the additional molecular structure (methylbenzene skeleton) 21 is completed.

When no dragging operation is performed in the subwindow, an additional structure is determined as an initial anti-type structure. Also, the sub-windows 12c-1 to 12c-3
The display range of the projection view can be dynamically changed by the user's specification, and this function allows the user to obtain only necessary information according to the situation.

Conformation Change Processing FIG. 10 is a flow chart of a conformation change processing (molecular structure change processing) by the molecular design support system according to the present invention. It is assumed that the conformation of the methyl group in the paramethylstyrene skeleton 23 generated by the above-described generation processing is changed.

As shown in FIG. 11, in a state where the molecular structure 23 of the paramethylstyrene skeleton is displayed in the main window 12a in a half vector format, the molecular structure 23 corresponds to the bond axis constituting the bond whose conformation is to be changed. The half vector is designated by the mouse cursor CSR (step 20).
1).

When the bond axis is designated, the processing unit 11 places the paramethylstyrene skeleton 23 in each of the structural change sub-windows 12c-1, 12c-2, and 12c-3 as shown in FIG. A projection 24a projected from above, a projection 24b from the coupling axis direction, and a projection 24c from the coupling axis side are displayed (step 202). At this point, a conformation change operation using these sub-windows can be performed.

Then, the user moves a part of the rotating atom group (methyl group) in the subwindow 12c-2 using the mouse cursor M.
At the same time as hitting with the CS (the rotating side atomic group is identified and indicated by a color or the like), the rotating side atomic group is dragged around the bonding axis while the second switch 13 of the mouse 13 is turned on (step 203). During the rotation operation by dragging, the molecular structure diagram of the main window 12a and the projection diagrams displayed in the other sub-windows 12c-1 and 12c-3 also change in real time, and the state of the structural change due to the rotation is visually observed. Can be monitored. Also, by simultaneously displaying the rotation angle in the sub-window 12c-2,
Numerical information can also be read.

When the user finishes dragging at an angle determined to be appropriate, the rotation function ends at that point, and the processing unit 11 determines the center coordinates of each atom of the rotating atomic group based on the drag amount (rotation angle) θ. Then, the coordinates of the terminal of each binding axis (hybrid orbit) are corrected, and the molecular structure diagram and the projection diagram after the rotation operation are displayed (steps 204 to 206).

Then, if the atomic data of each atom forming the paramethylstyrene skeleton 23 is changed using the obtained position data (step 207), the conformation change processing ends.

The subwindow is displayed until it is deleted as required by the user or until it is automatically deleted by the processing unit 11 by selecting a new function. Can be used at any time.

Plural Conformational Change Processing FIGS. 12 to 14 show examples of image display at the time of a plurality of conformation change processing. The conformation of the carbon chain of the 1-heptene skeleton around the bond axis between C2 and C3 and the bond axis between C3 and C4 is changed. Reference numerals 12d-1 and 12d-2 denote structural change sub-windows, which display only the projections viewed from the two connection axes and directions designated respectively.

1-heptene skeleton 25 which is the target molecular structure
Is displayed in the main window 12a in the half vector format, and a half vector corresponding to the connection axis to be changed is specified by the mouse cursor CSR. As a result, the processing unit 11 projects the 1-heptene skeleton 25 from the direction of the coupling axis 26a, 26b onto each of the structural change sub-windows 12d-1, 12d-2 as shown in FIG. indicate. at this point,
A change operation of the conformation using these sub-windows becomes possible.

Thereafter, the same operation as in the case of a single conformational change is performed for each connection axis to perform a plurality of conformational changes. For example, as shown in FIG. 13, the conformation of the bonding axis is changed by dragging the rotating atomic group in the sub-window 12d-1. Next, as shown in FIG. 14, if the conformational change of the bonding axis is performed by dragging the rotating side atomic group in the sub-window 12d-2, the plurality of conformational change processes are completed. This operation can be freely and repeatedly performed while viewing the entire structure to be generated.

The present invention has been described with reference to the embodiments.
The present invention can be variously modified in accordance with the gist of the present invention described in the claims, and the present invention does not exclude these.

[0048]

As described above, according to the present invention, when a new molecular structure is generated by combining a first molecular structure with a second molecular structure, the first molecular structure is displayed in the main window in a half vector format. At the same time, the second molecular structure is displayed in a sub-window in a half vector format, and when the bond axes of the first and second molecular structures are designated, the two designated bond axes face each other and form a straight line. As a result, a new molecular structure is generated and displayed in the main window, so that the molecular structure can be easily formed only by designating two bonding axes of the first and second molecular structures that are bonded to each other. , Can be generated efficiently.

Further, according to the present invention, one or more of the projections obtained by projecting the novel molecular structure from above the bonding axis, the projections obtained by projecting from the direction of the bonding axis, and the projections obtained by projecting from the side of the bonding axis can be obtained. In a predetermined sub-window, the added second molecular structure is rotated using the bonding axis as a rotation axis in a predetermined sub-window, and a change in the molecular structure due to the rotation is displayed in the main window and each sub-window to obtain a desired molecular structure. Is generated so that the molecular structure can be determined while visually monitoring the state of the molecular structure change due to rotation in the main window and sub-window.
The operation performance is good, the molecular structure intended by the user can be generated with high accuracy, and further, the operation of direct structure creation reflecting the three-dimensional structure can be performed from the initial stage of assembling the molecular structure.

Further, according to the present invention, when a conformation changing operation is performed, a target molecular structure is displayed in a main window in a half vector format, and a predetermined bonding axis of the molecular structure is designated as a rotation axis. Since one of the two molecular structure parts connected via the bond axis is specified, and the specified molecular structure part is rotated by the rotation operation to change the target molecular structure, the efficiency is improved by a simple operation. It can change the molecular structure well.

In addition, according to the present invention, one or more of a projection view in which the target molecular structure is projected from above the designated binding axis, a projection view in the direction of the binding axis, and a projection view in the lateral direction of the binding axis, respectively. Display in the sub-window, rotate the designated molecular structure part using the designated bond axis as the rotation axis in the specified sub-window, and display the molecular structure change due to the rotation in the main window and each sub-window to obtain the desired molecular structure The structure is changed so that the molecular structure can be changed while visually monitoring changes in the molecular structure by rotation in the main window and sub-window. Can be generated with high accuracy.

[Brief description of the drawings]

FIG. 1 is a diagram illustrating the principle of the present invention.

FIG. 2 is a configuration diagram of an embodiment of the present invention.

FIG. 3 is a chart explaining molecular information of acetic acid.

FIG. 4 is a molecular structure diagram of acetic acid expressed in a half vector format.

FIG. 5 is a first flowchart of a new molecular structure generation process.

FIG. 6 is a second flowchart of a new molecular structure generation process.

FIG. 7 is an explanatory diagram of a first display image when a new molecular structure is generated.

FIG. 8 is an explanatory diagram of a second display image when a new molecular structure is generated.

FIG. 9 is an explanatory diagram of a third display image when a new molecular structure is generated.

FIG. 10 is a flowchart of a conformation change process.

FIG. 11 is an explanatory diagram of a display image when a conformation is changed.

FIG. 12 is an explanatory diagram of a first display image when a plurality of conformations are changed.

FIG. 13 is an explanatory diagram of a second display image when a plurality of conformations are changed.

FIG. 14 is an explanatory diagram of a third display image when a plurality of conformations are changed.

[Explanation of symbols]

 12. Graphic display device 12a Main window 12b Reference sub-window 12c Structure changing sub-window

──────────────────────────────────────────────────続 き Continued on the front page (58) Field surveyed (Int.Cl. ⁷ , DB name) G06F 17/50 G06F 17/30 170 JICST file (JOIS)

Claims (5)

(57) [Claims] 1. A molecular structure utilizing a graphic display function.
It is a molecular design support device that performs structure creation and change operations.
Te, graphics Di first molecular structure in the half vector format
Display on the main window of the screen of the spray device.
Means for binding to the first molecular structure to create a new molecular structure
The second molecular structure in half vector format
Display in a sub-window on the display device screen.
Means for designating and indicating the bonding axes of the first and second molecular structures, respectively.
Means and a new one so that the two specified coupling axes are in a straight line.
Generate a molecular structure and display it in the main window
Means for supporting molecular design. 2. The method according to claim 1 , wherein the rotating operation includes
The entire second molecular structure is rotated around the bonding axis as a rotation axis.
Rotate and change molecular information based on the amount of rotation.
Means for displaying the converted molecular structure in the main window
2. The molecular design support device according to claim 1, wherein
Place. 3. The method according to claim 1, wherein the new molecular structure is bonded in a bonding axis direction.
One of the projections projected from above the axis or from the side of the coupling axis
One or more projections on the graphic display
One or more other sub-windows of the device screen
Means for displaying the second molecular structure in the other sub-window, respectively.
Perform the roll operation and change the main window according to the rotation.
Means for changing the molecular structure diagram and each projection diagram of
3. The molecular design support apparatus according to claim 2, wherein: 4. A molecular structure utilizing a graphic display function.
This is a molecular design support method for creating and changing structures.
When performing an operation to change the molecular structure,
The main window of the display device screen in vector format
Indicated on a window, and using a designation unit, a predetermined bonding axis of the molecular structure is defined as a rotation axis.
And specify the two
Specify one of the molecular structure parts and rotate the specified molecular structure part using the rotation means
When the molecular structure is changed based on the rotation amount of the rotation operation,
Both are characterized by displaying the molecular structure after rotation.
Child design support method. 5. The display device according to claim 1, wherein :
Binding axis to the molecular structure in one or more subwindows
Direction, from above the coupling axis or from the side of the coupling axis
Displaying one or more of the projections simultaneously,
Rotating the second molecular structure in the sub-window;
Do the work, and according to the rotation,
Claims characterized by changing the substructure diagram and each projection diagram
Item 4. A method for supporting molecular design according to Item 4.