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/1803684/open16.png : amino acids are listed in front of the other abbreviated groups. Both amino acids and the remaining groups are in alphabetical order.

    images/download/attachments/1803684/group_list.png
  • 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.

    images/download/attachments/1803684/create_group.png
  • 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/1803684/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/1803684/creategroup_in.png
create group input

images/download/attachments/1803684/creategroup_out.png
create group output