Shift plus click allows a range to be selected.Ctrl+click adds to (if not selected yet) or removes from (if already in selection) current selection.Click on node selects node and all its heirs.NOTE If you wish to cluster a selection of a table first select the compounds you wish to cluster (Ctrl A will select all or see the section of the manual entitled making table selections.Ĭheck the option "Keep Distance Matrix" if you wish the Distance Matrix to be saved.Ī number of different selections can be made once the tree has been created. UPGMC-corr: Correlation clustering provides a method for clustering a set of objects into the optimum number of clusters without specifying that number in advance.WPGMA: (weighted pair group method using averages): Rough approximation of weighted (slightly faster).Complete linkage: Furthest neighbour linkage.Single linkage: Nearest neighbour linkage.UPGMA (unweighted pair group method using averages): Distance calculated is the average of all elements (recommended).Select the method you wish to use for clustering. This usually comes from previous clustering if 'Keep distance matrix' option was selected dimt_UPGMA is used when 'use exiting matrix' mode is selected. UPGMA is a linkage method which is used to group tree nodes together. The "mol" column only (2D pharmacophore).The "mol" column and all numerical columns.Now select the descriptors you wish to use for clustering. The cluster number names will be added to your table - you can change the label of the columns (default = cl).You can choose to keep the existing tree.Select the column you would like to use to label the tree (this can be changed or appended to once the tree has been made - right click on tree and choose "Change Record Labels".Select the table you want to cluster from the drop down menu.Right click on the table and select the Clustering option OR select the Chemistry menu and choose the option entitled Cluster Set.Ī data entry box as shown below will be displayed.To perform clustering based on chemical similarity or any other data you must have an SDF file or table loaded into ICM. Creating hierarchical views of data sets in many different styles, with subsequent image export/printing ability.Īvailable in the following product(s): ICM-Chemist | ICM-Chemist-Pro | ICM-VLS.
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