Simple Structure Checker Button

/*
* Simple Structure Checker Button
*
* Runs the structure checker against the currently selected row
* Checks the bond length
* for more checkers available see:
* https://www.chemaxon.com/jchem/doc/dev/java/api/chemaxon/checkers/package-frame.html
*
* Usage:
* 1. Edit the name of the Structure field
* 2. Run button script
*
* @author David Pech <[email protected]>
*/
import com.im.df.api.*
import com.im.df.api.support.SelectionDescription
import com.im.ijc.core.api.util.IJCCoreUtils
import chemaxon.checkers.*
import chemaxon.struc.Molecule
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 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
// Structure checker
StructureChecker checker = new BondLengthChecker() // initialize new checker (see Documentation for more checkers)
def result = checker.check(cxnMol) // run the checker and obtain instance of StructureCheckerResults (returns null if molecule is fine)
if (result != null ) {
def error = result.getDescription() // get the error description form StructureCheckerResults instance
println error
} else {
println "Molecule is fine"
}
} else {
println "bad selection"
}
}
on_change = { widget, button ->
}