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  Re-order and Distance
  Edit tree
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  Max Common Substructure
  R-Group Decomposition
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 Combinatorial Chemistry
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PrevICM User's Guide
7.22 Cluster Set
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[ Chemical clustering | Center | Re-order and Distance | Edit tree | Auto Close | Max Common Substructure | R-Group Decomposition ]

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

7.22.1 How to perform chemical clustering.


7.22.2 How to select representative centers from a tree.


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


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


7.22.5 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".

7.22.6 Calculate Maximum Common Substructure for Nodes


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

  • 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.

7.22.7 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.


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