one problem about converting structure to iupac name

hi,

Today i test the convert structure to iupac name function, and i encounter one problem. the following is my code:

Evaluator evaluator = new Evaluator();
  ChemJEP chemJEP = evaluator.compile("name()", MolContext.class);
  MolContext context = new MolContext();
  
  MolImporter importer = new MolImporter(new File("test.sdf"), "");
  importer.setQueryMode(true);
  MoleculeIterator moleculeIterator = importer.getMoleculeIterator();
  while (moleculeIterator.hasNext()) {
   Molecule molecule = moleculeIterator.next();
   context.setMolecule(molecule);
   System.out.println(chemJEP.evaluate(context));
  }
  importer.close();

 it prints the following messages:

chrysen-6-amine
6-nitrochrysene
3,6-dimethylpentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,3,5,7,9,11,13,15,17,19-decaene
pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,3,5,7,9,11,13,15,17,19-decaen-8-ol

is there some bugs in here or Evaluator class?

thanks in advance.

Hi,

What output do you expect?

Note:  "importer.setQueryMode(true)" should be used only in case of query structures.

Zsolt

Zsolt wrote:

Hi, What output do you expect? Note:  "importer.setQueryMode(true)" should be used only in case of query structures. Zsolt

hi, Zsolt

thanks for your reply.  I use symyx draw to open the last structure in test.sdf, and i get the iupac name is benzopyren-6-ol, it's not like pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,3,5,7,9,11,13,15,17,19-decaen-8-ol.

is there any way to make the name simple?

thanks

Eric

Hi,

Both names are technically correct, though of course benzopyren-6-ol is preferable. Our structure to name conversion cannot handle this case yet (certain complex fused systems), but it is planned. Until then, the more complicated name is generated.

dbonniot wrote:

Hi, Both names are technically correct, though of course benzopyren-6-ol is preferable. Our structure to name conversion cannot handle this case yet (certain complex fused systems), but it is planned. Until then, the more complicated name is generated.

thanks very much.