Login / Signup

An open source chemical structure curation pipeline using RDKit.

A Patrícia BentoAnne HerseyEloy FélixGreg LandrumAnna GaultonFrancis AtkinsonLouisa J BellisMarleen De VeijAndrew R Leach
Published in: Journal of cheminformatics (2020)
All the components of the structure pipeline have been made freely available for other researchers to use and adapt for their own use. The code is available in a GitHub repository and it can also be accessed via the ChEMBL Beaker webservices. It has been used successfully to standardise the nearly 2 million compounds in the ChEMBL database and the compound validity checker has been used to identify compounds with the most serious issues so that they can be prioritised for manual curation.
Keyphrases
  • emergency department
  • adverse drug
  • electronic health record