2 Replies Latest reply on Oct 15, 2020 4:06 PM by 1139506

    Profiling a SMILES which is predefined as a polymer

    1139506 New User
    1139506 Oct 9, 2020 5:18 PM

      Hi,

       

      I would like to do profiling on a SMILES string which is predefined in the toolbox as a polymer (attribute 'predefined substance type' is 'polymer').

      An example to reproduce the behaviour is

      SMILES: CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)OCC1CO1)OC(=O)CCCCCCCC=CCC(CCCCCC)OCC2CO2)OCC3CO3

      CAS: 74398-71-3

       

      It appears that if the substance type is a polymer, for all profilers there is no matching profiling scheme. 

      Is there a way to obtain the typical profiling behaviour on SMILES like this?

       

      best regards,

      Marco

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        • Re: Profiling a SMILES which is predefined as a polymer
          1006501 New User
          1006501 Oct 14, 2020 2:28 PM (in response to 1139506)

          Dear Marco,

           

          A procedure for identification of the chemicals substance type based on their names was recently implemented in QSAR Toolbox. The procedure searches in the chemicals names for presence of some predefined key words. In case such key word is identified, then the substance is defined as "polymer" or "UVCB".

          Profiling results for the chemicals with substance type "Polymer" or "UVCB" are not provided.

          However, if you still want to profile such chemicals (as in your case), you can copy the SMILES, paste it in a notepad and then save it. Once you have the saved file, go to Toolbox and load the file. Select "No" in order to load the structure as it is. In this way, the structure will be loaded on the data matrix without ID information (CAs,Name) and hence, it will be not identified as polymer.

           

           

           

           

          Kind regards,

          Darina