Edit Molecule Button

/*
* Edit molecule button
* 
*
* Usage:
* 1. Edit the name of the Structure field
* 2. Run button script
*
* @author David Pech <dpech@chemaxon.com>
* @author Vita Stejskal <vstejskal@chemaxon.com>
*/
 
import com.im.df.api.dml.*
import com.im.df.api.*
import com.im.df.api.support.SelectionDescription
import com.im.ijc.core.api.util.IJCCoreUtils
import com.im.ijc.sketchreg.*
import chemaxon.struc.Molecule
import chemaxon.formats.MolExporter
import chemaxon.formats.MolImporter
import com.im.df.api.chem.MarvinStructure
 
init = { widget ->
}
destroy = { widget ->
}
evaluate = { widget ->
    def ety = dataTree.rootVertex.entity // assumes you have reference to the data tree
    def edp = ety.schema.dataProvider.getEntityDataProvider(ety)
    def molFld = ety.fields.items.find { it.name == 'Structure' } // find the structure field
    def rs = ety.schema.dataProvider.getDefaultResultSet(dataTree, false, DFEnvironmentRO.DEV_NULL) // find the ResultSet
    def rootVS = rs.getVertexState(dataTree.rootVertex) // obtain the VertexState

    List ids = rootVS.getSelectedRowsIds() // get the selected IDs
    if (ids.size == 1) {
        Map rows = rootVS.getData(ids, DFEnvironmentRO.DEV_NULL) // get the data
        Map row = rows[ids[0]] // get the first and only row
        MarvinStructure mol = row[molFld.id] // Get the Structure. Its a com.im.df.api.chem.MarvinStructure instance
        Molecule cxnMol = mol.getNative() // obtain the chemaxon.struc.Molecule instance

        // convert chemaxon.struc.Molecule instance into canonical SMILES
        molSmiles = cxnMol.toFormat("smiles:u")

        // using SketchRegistry uses the default Sketcher
        // so this will work with both Marvin or ChemDraw
        SketchRegistry registry = SketchRegistry.getDefault()
        Sketch sketcher = registry.getDefaultFactory().createSketcher()
        sketcher.setDialogTitle('My Molecule sketcher')
        // load current molecule into the Sketcher
        sketcher.setMolecule(MolImporter.importMol(molSmiles))
        sketcher.setSketchFeedback(new SketchFeedback() {
            public boolean buttonPressed(Sketch sketch, String buttonName) {
                println 'Button pressed: ' + buttonName
                // do something when button in Sketcher is pressed
            }
            public void moleculeChanged(Sketch sketch) {
                //println 'Sketcher: ' + MolExporter.exportToFormat(sketch.getMolecule(), 'smiles')

                // rewrite structure in the database with the changed one
                def dataToUpdate = [(molFld.id):MolExporter.exportToFormat(sketch.getMolecule(), 'smiles')]
                def lock = edp.lockable.withLock('Updating') { envRW ->
                    def ud = DFUpdateDescription.create(ety, ids[0], dataToUpdate)
                    def submitList = Collections.singletonList(ud)
                    edp.update(submitList, DFUndoConfig.OFF, envRW)
                    }
                println "Molecule edited"
            }
        })
        sketcher.openSketcher()
    } else {
        println "Bad Selection"
    }
}
on_change = { widget, button ->
}