1 Reply Latest reply on Jan 24, 2019 7:51 AM by 1006501

    howto delete chemicals from data matrix

    New User


      how can i delete chemicals from the data matrix (eg, i profiled for similarity and want to delete all chemicals from the list of analogues where CAS is invalid).

      rightclick on structure/delete is grey and not accessible.


      thank you,


        • Re: howto delete chemicals from data matrix
          1006501 New User

          Dear Stefan,

          The right-click "Delete" functionality is active for custom lists, only (i.e. if a list with structures is loaded into the Toolbox by the user).

          Therefore, if you want manually to remove the substances with invalid CAS RNs from the data matrix, you can first save the current list in a .smi file (see the figure below) and 1) to load it again in Toolbox. After loading the file (using the "List" button) the "Delete" option will be accessible; 2) to open the file, delete the structures with invalid CAS, save the file and load it into the Toolbox.

          Fig. 1 Exporting list in a .smi file



          Kind regards,