Refactor substructure and similarity as molecule parameters.

[mnowotka]

We don't really need a separate substructure and similarity resources as they both are returning molecules - a resource that already exists. This is why substructure and similarity search should be refactored as molecule parameters.

For example, instead of writing:

https://www.ebi.ac.uk/chembl/api/data/substructure/CN%28CCCN%29c1cccc2ccccc12

It should be possible to write:

https://www.ebi.ac.uk/chembl/api/data/molecule?substructure=CN%28CCCN%29c1cccc2ccccc12

Analogically for similarity, instead of:

https://www.ebi.ac.uk/chembl/api/data/similarity/CC%28=O%29Oc1ccccc1C%28=O%29O/70

We should write:

https://www.ebi.ac.uk/chembl/api/data/molecule?similarity=CC%28=O%29Oc1ccccc1C%28=O%29O&simscore=70

[madgpap]

very good idea.

On 12 March 2015 at 17:00, Michał Nowotka [email protected] wrote:

We don't really need a separate substructure and similarity resources as they both are returning molecules - a resource that already exists. This is why substructure and similarity search should be refactored as molecule parameters.

For example, instead of writing:

https://www.ebi.ac.uk/chembl/api/data/substructure/CN%28CCCN%29c1cccc2ccccc12

It should be possible to write:

https://www.ebi.ac.uk/chembl/api/data/molecule?substructure=CN%28CCCN%29c1cccc2ccccc12

Analogically for similarity, instead of:

https://www.ebi.ac.uk/chembl/api/data/similarity/CC%28=O%29Oc1ccccc1C%28=O%29O/70

We should write:

https://www.ebi.ac.uk/chembl/api/data/molecule?similarity=CC%28=O%29Oc1ccccc1C%28=O%29O&simscore=70

— Reply to this email directly or view it on GitHub https://github.com/chembl/chembl_webservices_2/issues/47.

[mark-davies]

This makes sense but has implications for documentation, manuscript and blogposts

Mark

Sent from my iPhone

On 12 Mar 2015, at 18:29, George Papadatos [email protected] wrote:

very good idea.

On 12 March 2015 at 17:00, Michał Nowotka [email protected] wrote:

We don't really need a separate substructure and similarity resources as they both are returning molecules - a resource that already exists. This is why substructure and similarity search should be refactored as molecule parameters.

For example, instead of writing:

https://www.ebi.ac.uk/chembl/api/data/substructure/CN%28CCCN%29c1cccc2ccccc12

It should be possible to write:

https://www.ebi.ac.uk/chembl/api/data/molecule?substructure=CN%28CCCN%29c1cccc2ccccc12

Analogically for similarity, instead of:

https://www.ebi.ac.uk/chembl/api/data/similarity/CC%28=O%29Oc1ccccc1C%28=O%29O/70

We should write:

https://www.ebi.ac.uk/chembl/api/data/molecule?similarity=CC%28=O%29Oc1ccccc1C%28=O%29O&simscore=70

— Reply to this email directly or view it on GitHub https://github.com/chembl/chembl_webservices_2/issues/47.

— Reply to this email directly or view it on GitHub.