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Figure 8 | Journal of Cheminformatics

Figure 8

From: PubChem3D: Similar conformers

Figure 8

Sensitivity of conformer choice in 3-D neighboring. Independent conformer processing for CID 2244 and CID 450661, which differ by a single isotope, resulted in default conformers that are effectively mirror images. The 3-D neighbors are different, but less so as more diverse conformers are used, illustrating the sensitivity of the input conformers to 3-D neighboring, but also how using multiple conformers during neighboring can help mitigate such effects.

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