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Wednesday, 22 February 2012

ChEMBL RESTful Web Service API Release 1.0.0 - Update





We are pleased to announce that we have updated the ChEMBL RESTful Web Service API (application programming interface) with some more of the features that you - the ChEMBL users - have requested. 


In particular, we have added support for the:
  • Retrieval of compounds by Canonical SMILES string
  • Retrieval of compounds containing a particular substructure, as given by a Canonical SMILES string
  • Retrieval of a list of compounds similar, at a given cutoff percentage Tanimoto similarity, to one represented by a given Canonical SMILES string
  • Retrieval of compound images, as given by a compound ChEMBLID
  • Checking of the API's health status
  • Inclusion of standard HTTP response codes in API responses


Sample urls:


In addition to the API changes we have also updated the ChEMBL Java client to take advantage of the new features provided by the API. These updates include:
  • Methods to invoke the additional API endpoints (searching for compounds based on SMILES matches, common substructures and similarity to a given percentage Tanimoto similarity)
  • Method to determine the health status of the API. Whether it is, in fact, running.
  • Automated client-side translation of API status codes into developer-friendly exception messages such as TargetNotFoundException, InvalidSmilesException, etc.


As always, you're feedback and suggestions for improving the API are most welcome. Please e-mail: chembl-help@ebi.ac.uk.

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