O.O. Kozeeva – Master Student,  Department «Information Systems and Networks», Kaluga branch of the Bauman MSTU

E-mail: bluelectricat@gmail.com

I.V. Chukhraev – Ph.D.(Eng.), Associate Professor, Head of Department «Information Systems and Networks»,  Kaluga branch of the Bauman MSTU

E-mail: chukhraev@bmstu-kaluga.ru

To solve the problems of calculating the properties of chemical compounds, there are a number of programs that use various methods of calculations, which have different parameters and requirements both for computing resources and for the presence of certain skills among users. To identify the possibility of using existing software solutions to predict the color of organic dyes on the basis of the structural theory, programs that are available for free use and have documentation containing the necessary data were chosen: Ochem, Hyperchem, Chemicalize. There is a description of the main features, advantages and disadvantages, and calculation methods of each program in the article. Comparative analysis was carried out on the basis of the Saaty method. Criteria that meet the requirements of the program are preliminarily highlighted: calculations based on the structural theory of color, dynamic display of the result, minimal use of computing resources, autonomous operation without access to the Internet.

The most important parameter is the use of programmable calculations for the provisions of the structural theory of the coloring of chemical compounds. It means that a key factor is the presence of an interface that allows to graphically construct molecular structures in an interactive form and dynamically display changing properties. In this case, the target characteristic is the absorption/emission wavelength. The need to ensure stable work with the program determines the preference of those solutions that do not require an Internet connection. All data obtained in the process of the simulation should be available. The methods underlying the calculation and modeling of the properties of chemical compounds in many respects affect the requirements for the computing resources of the system. Common quantum chemical calculations and machine learning methods are complex processes and operations that place a significant load on the memory and processor. Thus, this is the reason for reducing the speed of the program, limiting its use on a number of computers that do not have adequate resources, but also creates certain difficulties for users that have no enough skills. In the course of analysis based on the Saaty method (hierarchy analysis method), matrices of pairwise comparisons of criteria and variants were compiled, their rationing and necessary calculations were performed to obtain the final matrix of weights of options and the weights vector of criteria allowing to conclude that the compared programs may slove the color of compounds determination task.

As a result, it was concluded that not enough satisfactory features of each software solution and the need to implement an independent solution of the task of calculating certain chemical properties in accordance with the above requirements. This program should have the characteristics and functionality to solve the problems of existing options.

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