对于分子的花波器
Jorge Medina1, Andrew D White2
1Department of Chemical Engineering, University of Rochester, Rochester, NY, USA.
Journal of cheminformatics
|October 12, 2023
概括
布鲁姆过器提供高效,低内存的解决方案,用于检查超大化学库中的分子存在. 使用FNV散列的正规SMILES字符串提供快速,准确的会员测试,不到1%的错误阳性.
科学领域:
- 计算化学计算化学
- 化学信息学 化学信息学
- 数据结构 数据结构
背景情况:
- 超大型的化学图书馆包含数十亿个分子.
- 有效地搜索这些库的特定分子是一个重大挑战.
研究的目的:
- 为了研究在大型化学图书馆中使用Bloom过器进行会员测试.
- 用串和指纹分子表示来评估Bloom过器.
主要方法:
- 布鲁姆过器被研究用于分子的会员测试.
- 规范的SMILES字符串和分子指纹被用作表示.
- 福勒-诺尔-沃尔 (FNV) 哈希函数被使用了正规的SMILES.
主要成果:
- 布鲁姆过器可以存储数十亿个分子在千兆字节的内存中,在毫秒内检查会员资格.
- 字符串表示,特别是正规的SMILES,实现了低于1%的错误阳性率.
- 与指纹表示相比,字符串表示需要更少的存储空间.
结论:
- 布鲁姆过器,特别是具有正规的SMILES和FNV散列,为测试分子存在提供了快速,准确和内存高效的方法.
- 这种方法适用于管理和查询超大化学数据集.
- 有可用于检查分子可购买性,专利状态和天然产品分类的实现.
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