Remove Fragment

    This action removes molecule fragment(s) if the chemical structure contains more than one disconnected fragments.

    There are four methods to select:

    • keep the largest fragment, remove all others (method=keeplargest) (default);

    • remove the smallest fragment, keep all others (method=removesmallest);

    • keep the smallest fragment, remove all others (method=keepsmallest);

    • remove the largest fragment, keep all others (method=removelargest).

    The fragment size is determined by the number of atoms (default), the molecular mass, or by the number of heavy atoms.

    • number of atoms (measure=atomcount) (default);

    • molecule mass (measure=molmass);

    • heavy atom count (measure=heavyatomcount).

      Example :

      Action Input Output
      Keep Largest Fragment by Molecule Mass ("removefragment:method=keeplargest") images/download/attachments/5311523/removefragment-keeplargest_in.png keep largest input images/download/attachments/5311523/removefragment-keeplargest_out.png keep largest output
      Remove Smallest Fragment by Atomcount ("removefragment:method=removesmallest:measure=atomcount") images/download/attachments/5311523/removefragment-keeplargest_in.png remove smallest input images/download/attachments/5311523/removefragment-removesmallest_out.png remove smallest output

      Note : Action "removefragment" as simple action string corresponds to the default behavior, i.e., set keepLargestand atomCountoptions.