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. 2022 Apr 19;62(9):2226–2238. doi: 10.1021/acs.jcim.1c01202

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Not subject to U.S. Copyright. Published 2022 by American Chemical Society

Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).

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Case 7. Reaction nodes are represented by squares, whereas substance nodes, by circles. Color code of substance nodes: green, target molecule; yellow, starting material; magenta outline, undesirable substance; white, intermediate. Bold lines indicate artificial relationships that were manually added to a synthesis graph in order to demonstrate a use case. Letters indicate substances, whereas numbers indicate reactions. (A) Original synthesis graph. The single undesirable substance “A” is an intermediate. (B) Pruned synthesis graph.