Chemical graph generators are software packages to generate computer representations of chemical structures adhering to certain boundary conditions. Their development is a research topic of cheminformatics. Chemical graph generators are used in areas such as virtual library generation in drug design, in molecular design with specified properties, called inverse QSAR/QSPR, as well as in organic synthesis design, retrosynthesis or in systems for computer-assisted structure elucidation (CASE). CASE systems again have regained interest for the structure elucidation of unknowns in computational metabolomics, a current area of computational biology.

中文翻译：

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化学图表生成器

化学图生成器是用于生成符合某些边界条件的化学结构的计算机表示的软件包。它们的发展是化学信息学的一个研究课题。化学图生成器可用于药物设计中的虚拟库生成、具有指定属性的分子设计（称为逆 QSAR/QSPR）以及有机合成设计、逆合成或计算机辅助结构阐明 (CASE) 系统等领域。CASE 系统再次重新引起人们对计算代谢组学（计算生物学的当前领域）中未知物结构阐明的兴趣。