Output of organic compound synthesis route from its structural formula

Authors: Zamkov R.V.
Published in issue: #7(12)/2017
DOI: 10.18698/2541-8009-2017-7-120
Category: Informatics, Computer Engineering and Control | Chapter: System Analysis, Control, and Information Processing, Statistics
Keywords: synthesis planning, chemoinformatics, RDKit, Prolog, OpenBabel, molecular graph, reaction graph, SMILES, Python
Published: 28.06.2017

The study suggests software implementation for analytical work in solving the problem of planning substance synthesis based on the structural formula. This software makes it possible to get ways to synthesize a given organic compound using a small knowledge base. We consider this software implementation by means of two programming languages (Prolog and Python).The input data is the target substance structure, written in SMILES notation. The output data is the set of reactions necessary to obtain the given structure. The result of this work is a module in Python language, which can be used to automatically output ways of synthesizing organic compounds.

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