Method and system for preclassification and clustering of chemical substances
    1.
    发明申请
    Method and system for preclassification and clustering of chemical substances 审中-公开
    化学物质的分类和聚类方法和系统

    公开(公告)号:US20070213965A1

    公开(公告)日:2007-09-13

    申请号:US11713430

    申请日:2007-03-02

    IPC分类号: G06G7/48 G06G7/58

    CPC分类号: G16C20/70 G16C20/80

    摘要: Systems and methods for intuitive visualization of the relationships between molecules. Acyclic and cyclic compounds are converted to base frameworks. The molecules are mapped with each base framework, representing a multitude of molecules, mapped as a single point. The base frameworks are positioned relative to each other using similarity tests as applied to metadata which are associated with the atoms and bonds frameworks of the molecules.

    摘要翻译: 用于直观分析分子之间关系的系统和方法。 非环和环状化合物转化为碱框架。 分子被映射到每个基本框架,表示多个分子,映射为单个点。 基本框架相对于彼此使用相似性测试来应用于与分子的原子和键框架相关联的元数据。