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Figure 1 | Journal of Cheminformatics

Figure 1

From: PubChem3D: conformer ensemble accuracy

Figure 1

Molecular size and flexibility of bioactive ligand data set. Frequency of (a) the non-hydrogen (heavy) atom count and (b) the rotatable bond count and the effective rotor count for the 47,123 experimentally determined “bioactive” ligand structures in the MMDB data set. The effective rotor counts were binned to the nearest whole numbers.

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