We describe a system, ChemSCAD, for the creation of digital reactors based on the chemical operations, physical parameters, and synthetic sequence to produce a given target compound, to show that the system can translate the gram-scale batch synthesis of the antiviral compound Ribavirin (yield 43% over three steps), the narcolepsy drug Modafinil (yield 60% over three steps), and both batch and flow instances of the synthesis of the anticancer agent Lomustine (batch yield 65% over two steps) in purities greater than or equal to 96%. The syntheses of compounds developed using the ChemSCAD system, including reactor designs and analytical data, can be stored in a database repository, with the information necessary to critically evaluate and improve upon reactionware syntheses being easily shared and versioned.

中文翻译：

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使用ChemSCAD自动生成用于化学合成数字化的3D打印反应软件

我们描述了一个化学系统ChemSCAD，用于基于化学操作，物理参数和合成序列创建数字反应器以生产给定的目标化合物，以表明该系统可以转化抗病毒化合物利巴韦林的克级批量合成（三步收率43％），嗜睡症药物莫达非尼（三步收率60％）以及抗癌药洛莫司汀合成的批次和流动实例（两步收率65％）纯度大于或等于等于96％。可以将使用ChemSCAD系统开发的化合物的合成（包括反应器设计和分析数据）存储在数据库存储库中，并且可以轻松共享和版本化批判性评估和改进反应软件合成所必需的信息。