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

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

作者机构：Hefei National Laboratory for Physical Sciences at the MicroscaleSchool of Chemistry and Materials ScienceUniversity of Science and Technology of ChinaHefei 230026China 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2018年第31卷第3期

页      面：341-349,368页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 0702[理学-物理学] 

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 

主　　题：Search engine Cheminformatics Structural search Schema-less databases 

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.