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huqionghhkk木虫 (小有名气)
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翻译一段（药物化学）谢谢！
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Although the above properties allow rapid application of filters, they tend to oversimplify relationships between compounds and therefore offer only partial guidance to chemists planning syntheses. To illustrate additional possibilities for guidance, we characterized relationships among CC, NP, and DC′, using three chemical spaces that shed light on different aspects of structure variation (Fig. 3). First, we considered atom counts: PCA of this chemical space reveals that carbon, nitrogen, and oxygen are the dominant contributors to variation (Fig. 3A). Notably, NP achieves most of its variation with oxygen and carbon, with little variation in nitrogen composition (Fig. 3B). In contrast, both CC and DC′ get most compositional variation from nitrogen and carbon. Second, to examine compounds in terms of ring and sidechain content, we used descriptors counting rings, side chains, and branches (Fig. 3 C and D). |
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