Object approach to the organic molecule representation

Yehor S. Malets

Published: (Jun/2022)

Object way of thinking about structure of organic molecule (functional groups, cycles) is common for professional synthetic chemists. In contrast, atom-level graph-based approaches mostly used for computing. Space, memory consumption and quantity of CPU/GPU cycles could be significantly reduced using next-level object abstractions which lead to another way of linear molecule recording. Perspectives of this concept are discussed.

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