SMILES STRUCTURE

[CHANG-Shaole]

Does anyone know how to get the SMILES STRUCTURE of the PK-DB molecules?

[janekg89]

Hi,
currently, PK-DB does not have the SMILES STRUCTURE info. However, it has the CHEBI identifier. I am quite sure CHEBI has additional information on the structure.

[matthiaskoenig]

@CHANG-Shaole Sorry for the slow reply.
As @janekg89 mentioned, we are currently only providing the inchikeys and synonyms available via pubchem.
With the inchikey you can easily retrieve the SMILES information using the pubchem REST API
https://pubchem.ncbi.nlm.nih.gov/docs/programmatic-access

We will include the information in the next release.

[matthiaskoenig]

See here an example on how to retrieve the complete information via the inchikey: https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/InChIKey/RYYVLZVUVIJVGH-UHFFFAOYSA-N%3C/JSON
This includes the SMILES and many other things.