文件名称：OrChem - An open source chemistry search engine for Oracle
文件大小：1.71MB
文件格式：PDF
更新时间：2016-12-08 10:32:35
OrChem chemistry for oracle
Registration, indexing and searching of chemical structures in relational databases is one of the core areas of cheminformatics [1,2]. Research on the topic goes back to the 1960s and probably before that [3]. However, little detail has been published on the inner workings of search engines and developments have been mostly closedsource. This has led to the situation that despite more than thirty years of research and publications very few open reference code is available for use and study. The cheminformatics open source community [4] has been working since the mid 1990s to overcome this problematic situation. Our group has contributed to this by creating and developing the Chemistry Development Kit (CDK) [5,6], now co-developed with collaborators world-wide as well as NMRShiftDB, an NMR database which provides a MySQL-based open source system for the registration and searching of chemical compounds in a relational database [7,8]. In the meantime, three projects dedicated to the development of chemical registry and search capabilities for PostgreSQL (project PGChem) [9], MySQL (project MyChem) [10] and Oracle (project OrChem) [11] have been established under the umbrella of the ChemiSQLProject (pronounced "chemiscule") [12]. Here we report about our development of OrChem, an open source software package which adds registration and chemical search capabilities to the Oracle 11G database system. OrChem is a mix of PL/SQL and Java that executes inside the data-