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Figure 1 | Journal of Cheminformatics

Figure 1

From: PubChem3D: Shape compatibility filtering using molecular shape quadrupoles

Figure 1

Small changes in dimensions can result in large changes in overlap. Using a 2-D rectangle shape with constant area (0.4 in2), one can see that small changes in shape dimensions (length and width) can result in large changes in shape overlap (ST). Note that, for two shapes to be considered similar to each other (with a ST score of ≥ 0.8, indicated in red), the difference in length and width between them should be smaller than a certain threshold.

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