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Fig. 4 | Journal of Cheminformatics

Fig. 4

From: Similar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring sets

Fig. 4

Examples of compounds in the Drug-(B) set that have a strong preference for one neighboring method over the other. Compounds in the Drug-(B) set with the most 2-D neighbors and no 3-D neighbors and compounds with the most 3-D neighbors and no 2-D neighbors. Note that all the compounds with 2-D-only neighbors differ considerably from those in Fig. 3, whereas most of the 3-D-only neighbors are nearly the same

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