Pgchem

From ChemiSQL

Pgchem::tigress is a chemoinformatics extension to the PostgreSQL object-relational database management system. It enables PostgreSQL to handle chemical datatypes. Pgchem::tigress is basically a wrapper around the checkmol/matchmol molecular analyzer and the Open Babel computational chemistry package, plus some database functions and tables to access their functionality purely through SQL statements.

The current Version is 1.1 GiST, which uses a GiST index built on the custom type molecule based on binary fingerprints organized in an R-Tree like structure.

Since 1.1 GiST, pgchem::tigress is fast enough to handle databases of at least 10^6 molecules on mainstream hardware.

External links

• Pgchem::tigress Homepage