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Fig. 6 | Journal of Cheminformatics

Fig. 6

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

Fig. 6

Binned distribution of the neighbor preference indices (NPIs) for compounds in the five data tests in Series B. The binned distribution (in 0.1 increments) of the NPI values for the PubChem-(B) set has a bimodal shape with two maxima at NPI = ±1 and a minimum at NPI = 0. For the other four sets, the maxima at NPI = ± 1 became more prominent and an additional maximum appeared at NPI = 0, progressing from a to e

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