Name to Structure convertion in .Net app

User a1c3b57cdd

08-08-2012 16:31:00

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 

ChemAxon bd13b5bd77

10-08-2012 08:24:05

Hi,


yes you need naming license.


 


Viktor

ChemAxon 2e7d8629fa

10-08-2012 10:56:45

 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

User a1c3b57cdd

10-08-2012 17:11:13

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

ChemAxon bd13b5bd77

10-08-2012 19:29:23

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