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NOCTIS:开源工具包,将反应数据转化为可操作的图形网络.

Nataliya Lopanitsyna1, Marta Pasquini2, Marco Stenta2

  • 1Syngenta Crop Protection AG, Schaffhauserstrasse, 4332, Stein, AG, Switzerland. nataliya.lopanitsyna@syngenta.com.

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概括

NOCTIS是一个新的开源工具包,用于构建和分析化学反应网络. 它通过将反应表示为图形,使得有效的路线计数和数据驱动的合成规划成为可能.

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化学反应网络 化学反应网络计算机辅助合成设计设计开源软件是开源的软件.反应数据挖掘的反应数据挖掘.综合计划 综合计划合成路线是一种合成路线.

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科学领域:

  • 计算化学的计算化学
  • 化学信息学 化学信息学

背景情况:

  • 化学反应形成复杂的网络,对合成路线设计至关重要.
  • 越来越多的反应数据集需要先进的导航和分析工具.
  • 现有的基于图形的反应网络工具是有限的,特别是开源选项.

研究的目的:

  • 开发一个开源工具包,NOCTIS,用于构建和分析作为图形的反应数据.
  • 为高效导航和大规模反应数据集的挖掘提供工具.
  • 为了促进数据驱动的路线设计和综合规划.

主要方法:

  • NOCTIS是一个开源的Python包,使用Neo4j技术.
  • 它从反应串中构建有机化学网络 (NOC).
  • 包括一个插件,通过图形穿越来进行详尽的合成路线列举.
  • 支持并行处理和导出到NetworkX和pandas等标准格式.

主要成果:

  • 在麻省理工学院USPTO-480k数据集上展示了NOCTIS的路线采矿能力.
  • 分析了网络连接,并评估了合成树.
  • 该工具包提供了一个模块化和可扩展的架构.

结论:

  • NOCTIS为基于网络的反应分析和路线挖掘提供了一个开放和可扩展的平台.
  • 它支持数据驱动的路线设计.
  • 未来的工作旨在提高查询能力和路线提取效率.