Select Representative Member of Clusters

    This script works on a structure table in which several compounds are assigned to a cluster number. Once a table is sorted on some criteria (activity, for example), this script moves through the table taking the first instance of each cluster - effectively picking the cluster member with the highest activity. It then reports these IDs to a new list with the name of your choosing.

    This script demonstrates the creation and building of a list object.

    /** Fetch ID of the lowest affinity structure from each cluster
     * Usage:
     * 1. Edit the CLUSTER_N_FIELD value below with the name of the column containing the cluster group number.
     * 2. Sort the grid by affinity from low to high
     * 3. Run the script
     * @author Erin Bolstad (
     * Dec 2011
    import javax.swing.*
    // Edit the value below to the column with the cluster assignment
    def CLUSTER_N_FIELD = 'DB name'
    def parent = dataTree.rootVertex.entity
    def rs = parent.schema.dataProvider.getDefaultResultSet(dataTree, false, DFEnvironmentRO.DEV_NULL)
    def parentVS = rs.getVertexState(dataTree.rootVertex)
    def ids = parentVS.ids
    def fldCN = parent.fields.items.find { == CLUSTER_N_FIELD }
    def list
    def createdList
    def updateList = { envRW ->
        def values = createdList.getValues()
        createdList.setValues(values, envRW)
    // Get the last list in the Permanent lists list
    parent.schema.userLockable.withLock('updating list') { envRW ->
        Object[] inputOptions = null
        String inputName = JOptionPane.showInputDialog( null, \
        "Enter a name for the list of Cluster representatives",\
        "List Name", \
        JOptionPane.PLAIN_MESSAGE, \
        null, inputOptions, "Cluster Reps")
        if ((inputName != null) && (inputName.length() > 0)) {
            USER_LIST_NAME = inputName
            print "string accepted \n"
        } else {
            setLabel("Can't do a blank list name, try again!")
            print "string not accepted"}
        def firstValues = ["n"]
        def nt = parent.getLists().getNewTypes().get(0);
        def options = nt.getOptions();
        createdList = nt.create(envRW).iterator().next()
        println "Checking for new Cluster Numbers in the sorted grid"
        // Cycle through the rows and pick out the instances
        def clusterList = []
        ids.each { id ->
            def data = parentVS.getData([id], DFEnvironmentRO.DEV_NULL)
            def clusterNum = data[id][]
            if (!clusterList.contains(clusterNum)) {
                NEW_VALUE = id
                print "ID $id is representative of cluster $clusterNum. Added to list \n"
    println "Finished searching grid"