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. 2021 Aug 20;61(9):4382–4390. doi: 10.1021/acs.jcim.1c00428

Figure 4.

Figure 4

Illustration of the maximum common substructure (highlighted in blue) when matching nonring with ring structures. Top row: partial match of a maximum of two atoms (that share a bond), middle row: partial match of only one atom, and bottom row: no atom match allowed. For simplicity, only the MCS is shown without perturbation topologies that contain additional dummy atoms that are not part of the MCS match.