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:
- Retrieve a compound image - https://www.ebi.ac.uk/chemblws/compounds/CHEMBL192/image
- Retrieve a compound image sized to specific dimensions - https://www.ebi.ac.uk/chemblws/compounds/CHEMBL192/image?dimensions=220
- Retrieve a list of compounds containing a particular substructure - https://www.ebi.ac.uk/chemblws/compounds/substructure/COc1ccc2[C@@H]3[C@H](COc2c1)C(C)(C)OC4=C3C(=O)C(=O)C5=C4OC(C)(C)[C@@H]6COc7cc(OC)ccc7[C@H]56.json
- Retrieve a list of compounds similar, at a given cutoff percentage, to one represented by a given SMILES string - https://www.ebi.ac.uk/chemblws/compounds/similarity/COc1ccc2[C@@H]3[C@H](COc2c1)C(C)(C)OC4=C3C(=O)C(=O)C5=C4OC(C)(C)[C@@H]6COc7cc(OC)ccc7[C@H]56/70.json
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.
The new client can be downloaded from: https://www.ebi.ac.uk/chembl/extra/chemblrestws/chemblRestClient-1.0.0.jar
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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