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 ->
}