Create Group

    This action contracts user defined structural elements into abbreviated groups. "Create group" standardization process consists of three steps:

    • substructure match;

    • group, and;

    • contract group.

    Substructure match will not search inside existing S-groups, and no clean action is applied on output molecules.

    The user defined structural elements have to be set on the options panel of the action.

    • You can import Marvin's default abbreviated group list when you click on button images/download/attachments/5311461/open16.png: amino acids are listed in front of the other abbreviated groups. Both amino acids and the remaining groups are in alphabetical order.

    • You can set your own list when you define an abbreviation and its structure in the appropriate fields. Read about how to create groups in MarvinSketch here.

    • You can reorder the list by using the up or down arrow on the right. Note : Action considers the order of set groups during standardization.

    • You can remove elements from the imported/created list if you hit button images/download/attachments/5311461/remove16.png.

    • If you do not define any groups in the option panel, default abbreviation groups will be used.

      Example :

      Action Input Output
      Create Group (creategroup) images/download/attachments/5311461/creategroup_in.png create group input images/download/attachments/5311461/creategroup_out.png create group output