Simple ChemicalTerms evaluator

/*

* Evaluate Chemical Terms expression

*

* For API example see

* https://www.chemaxon.com/jchem/doc/dev/java/api/chemaxon/jep/Evaluator.html

*

* Usage:

* 1. Edit the name of the Structure field

* 2. Set your ChemTerms expression

* 3. Run button script

*

* @author David Pech <[email protected]>

*/

import com.im.df.api.*

import chemaxon.struc.Molecule

import chemaxon.jep.*

import chemaxon.jep.context.MolContext

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

// create Evaluator and create

// ChemJEP and compile ChemTerms expression

Evaluator evaluator = new Evaluator()

ChemJEP chemJEP = evaluator.compile("logP()")

// create context and parse current molecule

MolContext context = new MolContext()

context.setMolecule(cxnMol)

// evaluate and print out the result from context

result = chemJEP.evaluate(context)

println result

} else {

println "bad selection"

}

on_change = { widget, button ->

}