SOFTWARE SIMULATION OF FORECASTING CHEMICAL PROPERTIES ON THE BASIS OF STRUCTURAL THEORY
The article discusses existing software solutions for predicting chemical properties based on structural theory. The general principles of the functional construction of such systems, methods of presenting chemical structures and calculating target characteristics are underlined. On the basis of the data obtained, were identified reasons that do not allow the use of existing programs to solve the problem of predicting the spectral properties of compounds, taking into account the requirements for the optimal and effective organization of the interactive insilico study.