ChEMBL PostgreSQL
With the aim of providing more options to access the ChEMBL database, a PostgreSQL version of the most recent ChEMBL release is now available on the ChEMBL FTP site, (thanks to the Ora2Pg project for making the conversion process relatively painless).
The main goal of this project is make it easier for users to integrate the chemical data in the ChEMBL database with freely available chemical cartridges, such as the excellent RDKit and Bingo. Now that we have the PostgreSQL version of the database available, we are in the process of benchmarking the aforementioned chemical cartridges - we will report back soon the results of the benchmarking exercises we are undertaking. We are also looking to build and release a virtual machine, which will come preloaded with ChEMBL, PostgreSQL, RDKit and/or Bingo. When we have more details on this we will let you know.
The main goal of this project is make it easier for users to integrate the chemical data in the ChEMBL database with freely available chemical cartridges, such as the excellent RDKit and Bingo. Now that we have the PostgreSQL version of the database available, we are in the process of benchmarking the aforementioned chemical cartridges - we will report back soon the results of the benchmarking exercises we are undertaking. We are also looking to build and release a virtual machine, which will come preloaded with ChEMBL, PostgreSQL, RDKit and/or Bingo. When we have more details on this we will let you know.
Right now everyone has the opportunity to download and install the PostgreSQL version of the ChEMBL database and optionally install a chemical cartridge. We hope this will help as many projects as possible and any comments or feedback will be very much appreciated. Enjoy it :)
(You can download the ChEMBL_14 PostgreSQL here, the tarball also comes with some basic install instructions, but does assume you have a PostgreSQL instance up and running).