中文介绍

The long-term goal of this project is to provide chemical molecule handling functions in SQL, for all common RDBMS platforms. Currently it is implemented in T-SQL and tested under MS SQL Server express 2008.

Currently features

The paper Chemical Substructure Search in SQL (Adel Golovin and Kim Henrick) shows a method to store chemical molecule graph in Relational Database Management Systems (RDBMS) and query by substrucure without cartridge installed on the database. That means the whole chemical registry system and the structure query is processed on pure SQL environment.

SQLMOL currently provides SQL functions as a SMILES parser to transform the SMILES string into bond table. That helps

• Transforming and importing molecule graph data into RDBMS as atoms and bonds table.
• Parsing substructure query with SMILES and building SQL query string.

Please see the Brief Introduction and Demos. And a demo web interface in ASP.NET

A installation guide is also provied.

THIS PROJECT IS STILL IN BETA, there're still Known Issues.

Welcome contact me, zh.charlie@gmail.com