A Graph Database for Storage of Chemical Structures Organized by BCT

摘要

A method is presented for organizing a graph database, which is based on the representation of chemical structures in terms of BCT (block-cutpoint tree). It is useful for quick substructure search, for saving memory as well as for convinience in structure generation. The database consists of four files: a master file, a bit sequence file of fixed length records which gives block components of compounds, a BCT file which gives the BCT-structures of compounds, and a block file which specifies the blocks. These files are organized recursively and hierarchically, which makes it easy to process structural information of compounds.