Grab structure details

Hi,

I am trying to understand how to simply grab the details for a structure using the cd_id. I realize there are ways to search by structure, but I really just want to lookup a structure in the database, retrieve information such as smiles, etc. and any custom columns (similar to if I did "SELECT * FROM structures WHERE cd_id=x" on a local database).

Am I missing something obvious? I only ask because this seems like a relatively common use case.

Thanks so much,

Craig

Craig,

With web services, this is most easily done with a call to runCompleteSearch in JChemSearchWS.  

https://www.chemaxon.com/webservices/soap/JChemSearchWS.html#runcompletesearch

You should use the following parameter values:

queryMolecule - blank

queryOptions - include a where clause (e.g. "filterQuery:select cd_id from molecule where cd_id = 42")

outputFormat - smiles

dataFieldNames - include all the parameters you want (e.g. "columnName1 columnName2 ... columnNameN").

 

Jon

Thanks so much, that will do perfectly. Any plans to add this as a top level API function?

Craig

Craig,

I'm not sure what you mean to add as a top level API function.   Can you please explain more?

Jon