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matthiaskoenig / pkdb

Pharmacokinetics database
https://alpha.pk-db.com
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SMILES STRUCTURE #741

Open CHANG-Shaole opened 1 year ago

CHANG-Shaole commented 1 year ago

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

janekg89 commented 1 year ago

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 commented 1 year ago

@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 commented 1 year ago

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.