A High-Performance and Flexible Chemical Structure&Data Search Engine Built on CouchDB&ElasticSearch  

基于CouchDB和Elastic Search的高性能化学结构搜索引擎与数据库的构建（英文）

作　　者：Ren-zhi Li Bo-jie Li Guo-zhen Zhang Jun Jiang Yi Luo 

机构地区：[1]Hefei National Laboratory for Physical Sciences at the Microscale,School of Chemistry and Materials Science,University of Science and Technology of China,Hefei 230026,China

出　　处：《Chinese Journal of Chemical Physics》2018年第3期341-349,368,共10页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China,the Ministry of Science and Technology of China,and the Swedish Research Council.

摘　　要：Computer-assisted chemical structure searching plays a critical role for efficient structure screening in cheminformatics. We designed a high-performance chemical structure & data search engine called DCAIKU, built on CouchDB and ElasticSearch engines. DCAIKU converts the chemical structure similarity search problem into a general text search problem to utilize off-the-shelf full-text search engines. DCAIKU also supports flexible document structures and heterogeneous datasets with the help of schema-less document database. Our evaluations show that DCAIKU can handle both keyword search and structural search against millions of records with both high accuracy and low latency. We expect that DCAIKU will lay the foundation towards large-scale and cost-effective structural search in materials science and chemistry research.

关 键 词：SEARCH ENGINE CHEMINFORMATICS Structural SEARCH Schema-less DATABASES 

分 类 号：O64[理学—物理化学]