JPH027169A - Molecular structure formula input device - Google Patents

Abstract

PURPOSE:To make faster a converting speed, and to feed back an input error during an interaction input by retrieving a partial structure registered in a data base part for data during an interactive input, and automatically executing the input with the retrieve. CONSTITUTION:An inputting person executes the input and editing of a molecule formula with the use of interactive equipment 15 by means of a primitive (such as an atom, a bond and the partial structure) operation. When the input of a lump of the object of the molecular structure formula to be inputted is completed, an instruction is issued by the interactive equipment 15. By using divided data generated in 23 processes, the partial structure data in a data base 13 which may be collated with the molecular structure formula data inputted up to such a time point are retrieved in turn. Whether or not the obtained candidate partial structure data can be the partial structure of the inputted partial structure formula is decided by the inputted molecular structure formula data and the divided data, and when they are collated, the divided data are updated.

Description

DETAILED DESCRIPTION OF THE INVENTION [Object of the Invention] (Industrial Field of Application) The present invention relates to a molecular structure formula manual device for interactively inputting chemical molecular structure formulas.

(Prior Art) The most common method for inputting molecular structural formulas into a computer is to graphically input chemical structural formulas that chemists use on a daily basis. To do this, it is common practice to prepare graphical elements that are often used in chemical structural formulas as primitives, input them, and then type them.

In addition, input data is usually used for post-processing such as searching, so after inputting the data, it is necessary to divide it into partial structures for post-processing and convert it into post-processed data. .

This conversion takes time because the partial structure of the chemical structural formula is determined by comparison. In addition, although this determination of partial structure a is useful for discovering input errors, it has the disadvantage that it cannot be used during input. (Problem to be solved by the invention) The formula input device 4 has the disadvantage that the speed of conversion into post-processing data (hereinafter referred to as divided data) is slow and it is not interactive.

SUMMARY OF THE INVENTION It is therefore an object of the present invention to provide a molecular structure formula input device with a good mano-machine interface, which can increase the conversion speed, and can also prevent errors in input during dialogue.

[Structure of the invention]

(Means for solving around eA) In this invention, an input section for inputting a single molecule structural formula,
a storage section that stores a partial structure of a molecular structural formula; a processing section that extracts a partial structure by comparing the contents of the storage section every time a constituent element of the molecular structural formula is input from the input section; and this processing section. The present invention is characterized in that divided data as a result of recognition and collation of one partial structure can be obtained during the input of a molecular structural formula by incorporating a display section that displays the partial structure extracted by the method.

(effect) This invention deals with data flea during interactive input.

Search for partial structures registered in the database section.

By automatically performing a search, it is possible to create one partial structure division data and molecular structural formula data in parallel. This effect can be applied to word processors by converting Kana-Kanji text to batch conversion into successive conversions, which makes it easier to find mistakes such as spelling mistakes, and the conversion speed is faster compared to batch conversion. This corresponds to fko.

(Example) FIG. 1 is a block diagram showing one embodiment of the present invention.

Reference numeral 11 in FIG. 1 is a control device for controlling the entire invention.

Reference numeral 12 denotes a storage device which stores molecular structural formula data that is being input, data obtained by dividing the data into partial structures, and display data thereof.

13 is a database in which partial structures to be divided by 1 are registered in advance.

Reference numeral 14 denotes a display device that displays the molecular structural formula data that is being input.

Reference numeral 15 is an interactive device for inputting and editing the molecular structural formula on 14 using a mouse, a light pen, or the like.

FIG. 2 is a diagram showing these processes.

In step 21, the user inputs primitives (atoms) using the dialog device 15 while looking at the display device 14.

Input and edit the molecular structure formula by operating (adding, deleting, etc.) (bonds, substructures, etc.).

When the input of a group of molecular structural formulas to be input (specifically shown in FIG. 3) is completed, an instruction is given using the dialog device 15 to move on to the next 22 processes.

22 uses the divided data (initially empty) generated in step 23 to sequentially search for partial structure data in the database 13 that may be compared with the molecular structure data input up to that point.

23 determines whether or not the candidate partial structure data obtained in 22 can be a partial structure of the input partial structure formula from the input molecular structure data and the divided data. make it new.

22 is set to S after the search for candidate partial structure data is completed.

The meaning of matching in 3 above is matching in graph theory, where nodes are atoms and lines are bonds.

For example, the molecular structure formula in Figure 3 is compared with the two partial lecture formulas in Figure 4.

For example, when inputting the molecular structure shown in FIG. 3, first enter the left half (or right half) of the dotted line and check. Database 13fC If the two partial structures shown in Figure 4 are included, then the left half of Figure 3 will become the 4th part by matching.
Matching can be achieved with the partial structure shown in the figure (Fig. 4, 1b) by manually editing the remaining parts and comparing them again.

In this way, by inputting Figure 3, data obtained by dividing the two partial structures in Figure 4 into b parts can be obtained.

In the case of the second matching above, the molecular structure a of the $3 diagram is
It is faster than creating divided data by directly checking the formula.

Furthermore, by emphasizing and displaying matched partial structures, interactivity is improved.

In the above example, the partial structure data is stored in the database, but it may be stored in its entirety (or in part) in the memory 12 in order to speed up the search.

〔Effect of the invention〕

This invention greatly improves the speed of converting a molecular structural formula into data divided into partial structures, allows errors in input data to be checked successively, and improves input interactivity.

[Brief explanation of the drawing]

FIG. 1 is a block diagram of an embodiment of the present invention, the second factor is a flowchart showing processing of an embodiment of the present invention, and FIG. 3 is a diagram showing an example of a set of molecular structural formulas. FIG. 4 is a diagram showing an example of a partial structure within the database. 11... CPU, 12... Memory, 13... Database, 14... Graphic display, 15
...Dialogue equipment. Figure (OL) <b)

Claims (3)

[Claims] (1) An input section for inputting a molecular structural formula, a storage section that stores partial structures of the molecular structural formula, and the contents of the storage section are updated every time a constituent element of the molecular structural formula is input from the input section. A molecular structural formula input device comprising: a processing unit that performs matching and extracts a partial structure; and a display unit that displays the partial structure extracted by the processing unit. (2) The molecular structure formula input device according to claim 1, wherein the display section displays an error in the input when an error is detected in the collation processing by the processing section. (3) The molecular structure formula input device according to claim 1, wherein the processing section performs a verification process based on instructions from the input section.