Abstract
A problem of designing chemical compounds with controlled properties is considered. An algorithm for computer solution of the problem is presented, and its complexity is evaluated. Software implementation of the proposed approach allows one to perform the automated design of virtual chemical compounds with controlled properties and to plan their synthesis and use.
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Germashev, I.V., Derbisher, V.E., Tsapleva, M.N. et al. Computer-Aided Design of Chemical Compounds with Controlled Properties. Theoretical Foundations of Chemical Engineering 38, 86–91 (2004). https://doi.org/10.1023/B:TFCE.0000014394.38090.4b
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DOI: https://doi.org/10.1023/B:TFCE.0000014394.38090.4b