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Fig. 8 | Journal of Cheminformatics

Fig. 8

From: Ensemble completeness in conformer sampling: the case of small macrocycles

Fig. 8

Plots of maximum (top row) and median (bottom row) Mahalanobis distances (y-axis) for generator conformers (red) and MD conformers (blue) for increasing numbers of PCA latent variables (x-axis; between 2 and 32) for neutral compounds in water. Plots a and d show Mahalanobis distances for BEST conformers, b and e for PMM conformers and c and f for CONF conformers

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