Smiles to CAS# Conversion MarvinJS

Hello there,

 

Is it possible to convert a SMILES name to an existing CAS-number usin marvinJS and WebServices ?

Already extracted the smiles value from the sketcher but now i got problems converting this name to a CAS#

 

 Any kind of help is appreciated.

 

Thanks in advance

Sebastian

Hi Sebastian,

You can convert to CAS number with JChem WebServices. 

 For this, you need to use the MolExport web service, and add "name:cas#" as parameter of your request.

(Please find examples in the JChem WebServices API documentation here: https://restdemo.chemaxon.com/apidocs/   . The relevant parts are: 8.1-8.2 (Simple) Format conversion. )

Please note, Naming license is also needed for this conversion.

If you have further questions, let us know.

Best regards, 
Eszter