Skip to main content

Posts

Showing posts from June, 2017

ChEMBL release 23, technical aspects.

ChEMBL release 23, technical aspects.

In this blog post, we would like to highlight some important technical improvements we've deployed as a part of the ChEMBL 23 release. You may find them useful if you work with ChEMBL data using FTP downloads and API.
1. FPS format support.
Many users download our SDF file containing all ChEMBL structures in order to compute fingerprints as an immediate next step. We decided to help them and publish precomputed fingerprints in a FPS text fingerprint format. The FPS format was developed by Andrew Dalke to "define and promote common file formats for storing and exchanging cheminformatics fingerprint data sets". It is used by chemfp, RDKit, OpenBabel and CACTVS and we believe it deserves promotion. The computed fingerprints are 2048 bit radius 2 morgan FPs, which we think is the most popular and generic type but please let us know in comments if other type can serve better. We are fully aware that fingerprint type can heavily depend on the…