Name to Structure convertion in .Net app

Dear Team,

Could you please clarify how I can convert name (e.g. simple 'methyl' or something more complex) to a mol structure? I am trying to use MolConverter, but I get license error. Do I need a special license?

best regards,

Svetlana 

Hi,

yes you need naming license.

 

Viktor

 Dear Svetlana,

 

You need 'Name to Structure' license to use this mechanism.

You can download some free license (cxl) file from here: http://www.chemaxon.com/my-chemaxon/my-evaluations/.

 

In our .NET API we provide 3 different solutions to get the real structure from a IUPAC name (depending on the version of the API library what you use):

1.

string moleculeString = MolConverterHelper.ConvertToStringFormat("methyl", IUPACNameFormat.GetShortName(), MRVFormat.GetShortName());
Molecule mrvMolecule = MolImporter.importMol(moleculeString, MRVFormat.GetShortName());

 

2.

IJChemMolecule molecule = new JChemMolecule(new JChemMoleculeData("methyl", MoleculeFormat.IUPACName));
IJChemMolecule mrvMolecule = molecule.Representations.Represent(MoleculeFormat.MRV).ToJChemMolecule();

 

3.

IJChemMolecule molecule = new JChemMolecule(new JChemMoleculeData("methyl", MoleculeFormat.IUPACName));
IJChemMolecule mrvMolecule = JChemMoleculeConverter.Convert(molecule, MoleculeFormat.MRV);

 

You can download latest developer version of our .NET API here:

https://www.chemaxon.com/download.php?d=/data/download/jchem/devel/

 

Best regards,

Gergely

Dear Viktor, dear Gergely,

Thank you for your reply! I will try it.

Could you please tell me whom I need to communicate in order to know how much does 'Name to Structure' license cost?

 

best regards,

Svetlana

Please try to ask [email protected] <[email protected]> for a naming license.