Feature request: structures as smiles

Groups Cheminformatics
1

Hi,

The ChEMBLdb Connector node is really powerful. However, what I miss when f.e. pulling up all bioactivity data associated with CHEMBL240 (hERG) are the smiles of the structures. This would provide a complete data set, on which one can do SAR-type analysis straight away.

Kind regards,

Evert

2

Hi Evert,

Thanks for the feedback. At the moment, this can be done with a second ChEMBLdb connector node which will fetch the SMILES for each unique compound ChEMBL ID in the original bioactivities table. The two outputs can be joined back with a joiner node. 

Btw, we are currently developing completely new ChEMBL web services which will satisfy your feature request. 

Cheers, 

George