O.O. Kozeeva – Undergraduate, Department «Computer 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 «Computer systems and networks»,  Kaluga branch of the Bauman MSTU

E-mail: chukhraev@bmstu-kaluga.ru

A.V. Rodionov – Ph.D.(Eng.), Associate Professor, Department «Computer systems and networks»,  Kaluga branch of the Bauman MSTU E-mail: andviro@gmail.com

The article describes the main stages of development in Python of the module for searching substructures in chemical compounds for predicting their properties basing on the structural theory. RDKit library was used to implement the search program, graphical interface was created with Tkinter, methods of RDKit and PIL libraries were used to depict resulting image. Information about chemical compounds is stored in the SQLite database in SMARTS format. The resulting data is used for further prediction the specific properties of the chemical compound.

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