Available in the following product(s): ICM-Chemist | ICM-Chemist-Pro | ICM-VLS

Clustering is described in more detail in the Tables Clustering section of this manual. To undertake chemical clustering choose:

Chemistry/Cluster Set

10.28.1 How to perform chemical clustering.

10.28.2 How to select representative centers from a tree.

10.28.3 How to reorder branches and change the distance of trees.

10.28.4 How to edit the tree - labels, spacing and coloring.

10.28.5 Auto Close Tree Mode

To make working with large cluster trees a little easier you can activate the auto close mode which will close downstream clusters and make them more compact.

To do this:

Right click in white space on the cluster and choose Preferences.
Select "Auto Close Clusters Downstream".

10.28.6 Calculate Maximum Common Substructure for Nodes

To calculate the Maximum Common Substructure (MCS) for nodes in a tree:

Chemistry/Cluster Set
Select the option Calculate Maximum Common Substructure for Nodes
Hover over a node to view the MCS.
Right click on a node and choose "Extract Maximum Common Substructure" to extract it to a table.

10.28.7 R Group Decomposition from Clustering Node

To perform R-group decomposition directly from a cluster node:

Chemistry/Cluster Set
Select the option Calculate Maximum Common Substructure for Nodes.
Hover over a node to view the MCS.
Right click on a node and choose "R-group decomposition for node".

The resulting table can be used for R-Group Enumeration or SAR.