calling chemaxon.jep.Evaluator

Hello,

I'm trying to evaluate the following with evaluator:

Molecule mol = MolImporter.importMol(smi);
Evaluator evaluator = new Evaluator();
MolContext context = new MolContext();
String acid_smarts="filter(atoms(),\"match('[$([O-][C,P,S]=O),$([n-]1nnnc1),$(n1[n-]nnc1)]',1)\")";

ChemJEP acid_eval=evaluator.compile(acid_smarts);
Molecule mol = MolImporter.importMol("Nc1nc(nc2n(cnc12)C1OC(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O)C#Cc1ccccc1");
context.setMolecule(mol);

how to evaluate this? If I call

acid_eval.evaluate_doubles(context),  I get chemaxon.nfunk.jep.ParseException: could not convert to double[]

AFAIK the smarts should return int[] of atomic numbers, but I don't know, how to call evaluator to get that type of return values.

Thanks,

Istvan

Dear Istvan,

In the current version of Marvin there is not evaluator API function which has int[] return type. Use the Evaluator.evaluate() method and then you could cast the result to int[].
Example code:

String expression = "filter(atoms(),\"match('[$([O-][C,P,S]=O),$([n-]1nnnc1),$(n1[n-]nnc1)]',1)\")";        
Molecule mol = MolImporter.importMol("Nc1nc(nc2n(cnc12)C1OC(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O)C#Cc1ccccc1");
        
Evaluator evaluator = new Evaluator();
ChemJEP chemJEP = evaluator.compile(expression);
MolContext context = new MolContext(mol);
        
Object result = chemJEP.evaluate(context);        
int[] array = (int[]) result;

System.err.println(Arrays.toString(array));

Best regards,
Laszlo