Batch Searching Button

    {info} This script is associated with a Query structure table. It reads in an SDF of query structures and runs a search for each one against a Markush structures table. Each query is inserted into the query table with a many to many relationship to the Markush structures table. This allows each query to be browsed in a form view to quickly look at results. The username, date, and query name is also inserted to the table for reference.

    This button is used on the Markush demo data set, shown on the Queries form. The Queries table has a many to many relationship with the VMNS table (containing the structures for searching), and has the VMNS table as a child. This would be easy to adapt to any other system which could benefit from batch searching. All queries remain in the database with their relationship, meaning that results can be viewed and searched in groups that share a data base. If privacy is a concern, the script could be adapted to automatically export the results (using Export/Import Query Results Script as a guideline), and then clearing the table. In this case the Export/Import Query Results Script could be used to reimport the search results in a local database copy for analysis.

    A more advanced option for keeping queries on a shared database private would be to take advantage of table visibility options associated with user-names, so that the query table is viewable only by one group or person.

    
    /** Batch Searching of a Structure Table button, from the Query form
     *
     * @author Erin Bolstad (ebolstad@chemaxon.com)
     * Jan 2012
     */
     
    import javax.swing.SwingUtilities
    import com.im.df.api.dml.*
    import com.im.commons.progress.*
    import com.im.df.api.chem.MarvinStructure
    import chemaxon.formats.MolImporter
    import chemaxon.struc.Molecule
    import com.im.df.api.support.*
    import com.im.df.api.util.DIFUtilities
    import static com.im.df.query.JChemSearchConstants.*
    import chemaxon.sss.search.JChemSearchOptions
    import chemaxon.sss.SearchConstants
    import chemaxon.sss.search.options.HomologyTranslationOption
    import javax.swing.*
    import java.awt.GridBagConstraints
    import groovy.swing.SwingBuilder
    import org.openide.NotifyDescriptor
    import org.openide.DialogDisplayer
     
    evaluate = { widget ->
        if (SwingUtilities.isEventDispatchThread()) {
            Thread.start() {
                evaluateImpl(widget)
            }
        } else {
            evaluateImpl(widget)
        }
    }
     
    evaluateImpl = { widget ->
        def rs = widget.form.resultSet
        def dataTree = rs.dataTree
     
        // Script assumes that table infrastructure is already set up with relationships, and script is on the Query Results table
        def queryEty = dataTree.rootVertex.entity
        def queryEdp = queryEty.schema.dataProvider.getEntityDataProvider(queryEty)
        def schema = queryEty.schema
        def queryVS = rs.rootVertexState
        def VMNSvertex = dataTree.rootVertex.edges.find { it.destination.entity.name == 'VMNS' }
        def VMNSety = VMNSvertex.destination.entity
        def VMNSfld = VMNSety.fields.items.find { it.name == 'Markush structure' }
        def VMNSedp = VMNSety.schema.dataProvider.getEntityDataProvider(VMNSety)
     
        def queryStrucFld = queryEty.fields.items.find { it.name == 'Query structure' }
        def queryIdFld = queryEty.fields.items.find { it.name == 'CdId' }
        def queryNameFld = queryEty.fields.items.find { it.name == 'Query Name' }
        def queryDateFld = queryEty.fields.items.find { it.name == 'Query Date' }
        def queryUserFld = queryEty.fields.items.find { it.name == 'User' }
        def queryHitsFld = queryEty.fields.items.find { it.name == 'Hits' }
     
        assert queryStrucFld != null
        assert queryIdFld != null
        assert queryNameFld != null
        assert queryDateFld != null
        assert queryUserFld != null
        assert queryHitsFld != null
     
        QUERYSTRUCFLD = queryStrucFld
        QUERYIDFLD = queryIdFld
        QUERYDATEFLD = queryDateFld
        QUERYUSERFLD = queryUserFld
        QUERYNAMEFLD = queryNameFld
        QUERYHITSFLD = queryHitsFld
     
        def userName = schema.getUsername()
        USERNAME = userName
     
        def timeStamp = new Date()
        TIMESTAMP = timeStamp
     
        rel = DIFUtilities.findUsagesInRelationships(queryEty)
        firstRel = rel.get(0)
        FIRSTREL = firstRel
     
        // Get name of the search
        def querySel = new SwingBuilder()
        querySel.setVariable('properties',[:])
        def vars = querySel.variables
        def frame = querySel.dialog(title:'Batch Query', modal:true) {
            panel () {
                gridBagLayout()
                label(text:"Enter query name:", constraints:gbc(
                        gridx:0,
                        gridy:0,
                        insets:[10,10,10,0]))
                textField(id:'newName', constraints:gbc(
                        gridx:1,
                        ipadx:200,
                        gridy:0,
                        fill:GridBagConstraints.HORIZONTAL,
                        insets:[10,5,10,10]))
                translation = buttonGroup()
                radioButton(id:'broadTrans', text:"Homology Broad Translation", buttonGroup:translation, selected:true, constraints:gbc(
                        gridx:0,
                        gridy:1,
                        gridwidth:2,
                        anchor:LINE_START))
                radioButton(id:'narrowTrans', text:"Homology Narrow Translation", buttonGroup:translation, constraints:gbc(
                        gridx:0,
                        gridy:2,
                        gridwidth:2,
                        anchor:LINE_START))
                button(id:'ok', label: "OK", constraints:gbc(
                        gridx:0,
                        gridy:3,
                        anchor:LINE_END,
                        insets:[10,0,10,0]),
                    actionPerformed: {
                        vars.buttonResults = 'ok'
                        dispose()})
                button(id:'cancel', label: "Cancel", constraints:gbc(
                        gridx:1,
                        gridy:3,
                        anchor:LINE_START,
                        insets:[10,0,10,0]),
                    actionPerformed: {
                        vars.buttonResults = 'quit'
                        dispose()})
            }
        }
     
        frame.pack()
        frame.setLocationRelativeTo(null)
        frame.show()
     
        def chosenAction = vars.buttonResults
     
        if (chosenAction == 'quit') {
            return
        }
     
        if (chosenAction == 'ok') {
            searchName = vars.newName.text
            homoGroup = (vars.broadTrans.selected ? 'Homology Broad Translation' : 'Homology Narrow Translation')
        }
     
        switch(homoGroup) {
            case "Homology Broad Translation":
            jcopts = new JChemSearchOptions(SearchConstants.SUBSTRUCTURE)
            jcopts.homologyBroadTranslation = HomologyTranslationOption.ALL
            break
            case "Homology Narrow Translation":
            jcopts = new JChemSearchOptions(SearchConstants.SUBSTRUCTURE)
            jcopts.homologyNarrowTranslation = HomologyTranslationOption.NONE
            break
        }
        JCOPTS = jcopts
        SEARCHNAME = searchName
     
        // Prompt for file of SDFs to search against
        def chooser = new JFileChooser()
        chooser.setDialogTitle('Select SDF containing the query molecules')
        if (chooser.showOpenDialog(null)==JFileChooser.APPROVE_OPTION) {
            File fileName = chooser.getSelectedFile()
            NAME = fileName.getCanonicalPath()
        } else {
            return
        }
     
        importer = new MolImporter(NAME)
        importer.grabbingEnabled = true
        mol = new Molecule()
     
        name = NAME
        queryNum = 1
     
        while (importer.read(mol)) {
     
            String molStr = importer.grabbedMoleculeString
            def queryMol = new MarvinStructure(mol)
            QUERYMOL = queryMol
            MOLPASS = mol
     
            def queryIDs = queryEdp.queryForIds(DFTermExpression.ALL_DATA, null, DFEnvironmentRO.DEV_NULL)
     
            def id = queryIDs.max() + 1
            ID = id
     
            // Build and execute substructure query
            def queryMsg = "Running query $queryNum"
            def envQuery = EnvUtils.createDefaultEnvironmentRO(queryMsg, true)
     
            try {
                jcopts = JCOPTS
                queryMol = QUERYMOL
     
                def q = DFTermsFactory.createFieldOperatorValueExpr(Operators.STRUCTURE_EXACT, VMNSfld, [(JCHEM_SEARCH_OPTIONS): jcopts], queryMol)
                List resultIds = VMNSedp.queryForIds(q, SortDirective.EMPTY, envQuery)
                RESULTIDS = resultIds
            } finally {
                envQuery?.feedback.finish()
            }
     
            List resultIds = RESULTIDS
     
            def lockRL = DIFUtilities.getLockable(queryEdp).obtainLock('Query')
            def envRL = EnvUtils.createDefaultEnvironmentRW(lockRL, 'Updating Relationship Data', true)
     
            try {
                id = ID
                resultIds = RESULTIDS
                firstRel = FIRSTREL
     
                // Everything inserted here
                mol = MOLPASS
                queryStrucFld = QUERYSTRUCFLD
                queryIdFld = QUERYIDFLD
                queryMol = QUERYMOL
                queryDateFld = QUERYDATEFLD
                queryUserFld = QUERYUSERFLD
                queryNameFld = QUERYNAMEFLD
                queryHitsFld = QUERYHITSFLD
                timeStamp = TIMESTAMP
                userName = USERNAME
                searchName = SEARCHNAME
     
                //Update the Query Results table
                def hitNum = resultIds.size()
                vals =[(queryStrucFld.id):queryMol]
                vals.putAt(queryIdFld.id, id)
                vals.putAt(queryDateFld.id, timeStamp)
                vals.putAt(queryUserFld.id, userName)
                vals.putAt(queryHitsFld.id, hitNum)
                vals.putAt(queryNameFld.id, searchName)
                queryEdp.insert(vals, null, envRL)
     
                if (resultIds.isEmpty() == false) {
                    resultIds.each { hit ->
                        def x = id
                        def y = hit
                        DIFUtilities.connectRelationalData(firstRel.forward, x, y, envRL)
                    }
                }
            } finally {
                lockRL?.release()
                envRL?.feedback.finish()
            }
    
            queryNum++
        }
        importer.close()
     
        def message = "Batch searching done! To view the new queries, please go to the Query Grid View, and select 'Show All' when in query mode (click Query at the upper left corner of the form)"
        NotifyDescriptor d = new NotifyDescriptor.Message(message)
        DialogDisplayer.getDefault().notify(d)
    }