ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)
ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)
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DOI：
10.1186/s13321-019-0361-8
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发表时间：
2019-06-04
影响因子：
8.6
通讯作者：
Zielesny, Achim
中科院分区：
文献类型：
--
作者：
Fritsch, Sebastian;Neumann, Stefan;Zielesny, Achim
用于有机分子的自动化官能团（FG）检测和提取的Ertl算法基于化学开发套件（CDK）实现。所选择的CDK芳香性模型的一个明显的影响表现出FG分析的ChEMBL数据库化合物。单分子FG提取的平均性能小于1毫秒，允许快速处理甚至大型化合物数据库。
The Ertl algorithm for automated functional groups (FG) detection and extraction of organic molecules is implemented on the basis of the Chemistry Development Kit (CDK). A distinct impact of the chosen CDK aromaticity model is demonstrated by an FG analysis of the ChEMBL database compounds. The average performance of less than a millisecond for a single-molecule FG extraction allows for fast processing of even large compound databases.