2 Replies Latest reply on Jan 10, 2013 12:04 PM by Finn Bastiansen

    SMILES Code (*.smi) created by the Rat liver S9 metabolism simulator

    New User

      Dear Toolbox users,

       

      I am using the QSAR Toolbox 3.0 to simulate the metabolism of some substances using the rat liver S9 simulator. For some of these substances, the resulting metabolites' SMILES code contains curly brackets "{". These codes can not be parsed by the tools that I use ("Online SMILES translator" at http://cactus.nci.nih.gov/services/translate/  and Marvin View ( http://www.chemaxon.com/products/marvin/ ). I did not find any reference to the use of curly brackets in SMILES code apart from CurlySMILES ( http://www.axeleratio.com/csm/proj/main.htm ), which, however, does not seem to be used in the QSAR Toolbox.

       

      Can you direct me to a reference describing which SMILES "dialect" is used in the Toolbox or to a conversion/display tool that is capable of parsing the SMILES code that the QSAR Toolbox generates ?

       

      Thank you and best regards,

      Finn Bastiansen

       

      (Edited a typo.)