User 583b5ee0b7
05-11-2014 06:36:08
We are getting the error message attached for your reference
The below marvin version is been used
Marvin.NET 6.1.0.180
The below dlls has been referred in the .net applicaiton.
ChemAxon.NET.IKVM - 6.1.0.369
ChemAxon.NET.Base -6.1.0.369
ChemAxon.IKVM.MarvinBeans.plugin - 6.1.0.180
ChemAxon.IKVM.com.chemaxon.core - 6.1.0.180
IKVM.OpenJDK.Core - 0.42.1.105
Thanks in advance :)
ChemAxon bd13b5bd77
05-11-2014 09:06:27
Hi Jayashree,
could you please send me the code snippet you are about to use. Especially the molecule (string) you would like to display.
Side topic: 6.1 is a pretty old library. Apart from it the solution should work ....
Viktor
User 583b5ee0b7
05-11-2014 09:17:48
hamoriviktor wrote: |
Hi Jayashree,
could you please send me the code snippet you are about to use. Especially the molecule (string) you would like to display.
Side topic: 6.1 is a pretty old library. Apart from it the solution should work ....
Viktor
|
Thanks for the reply Victor :)
Below is the code snippet and chemical structure is in the attachment in earlier blog.
public JchemServiceData CalculateMolecularWeightByFormula(string MolecularFormula)ElementalAnalyser ws = new ElementalAnalyser();JchemServiceData JchemData = new JchemServiceData();try
{
ws.setMolecule(MolecularFormula);
JchemData.CandidateMolecularWeight = ws.mass().ToString("#0.0000");return JchemData;
}
catch (Exception ex)
{
throw ex;
}
ChemAxon bd13b5bd77
05-11-2014 09:58:17
Could you please check this API:
http://www.chemaxon.com/dotNET/6.3/examples.html
calculations:
http://www.chemaxon.com/dotNET/6.3/examples.html#calculations
I think writing your own JChemData you look for something similar to this:
var benzeneMolecule = MainFactory.Chemistry.CreateMolecule("[O-]C1=CC=CC=C1");
var s = benzeneMolecule.Calculations.ExactMass.ToString("#0.0000");
s = benzeneMolecule.Mass.ToString("#0.0000");
The problem is with your code (molecule) you would like to force the Molecule recognizer to deserialize a molecule from formula moelcule formula is irreversible, it cannot be used to generate a molecule from.
If you check my code and example I used smiles to generate a structure.
Viktor
ChemAxon bd13b5bd77
05-11-2014 10:29:23
I am sorry, if you are on 6.1 then my code snippet should have been different a little bit (our API was improved so far)
http://www.chemaxon.com/dotNET/6.2/examples.html
var benzeneData = new MoleculeData("C1=CC=CC=C1", MoleculeFormat.Unknown);
var benzeneMolecule = new JChemMolecule(benzeneData);
var s = benzeneMolecule.Calculations.ExactMass.ToString("#0.0000");
s = benzeneMolecule.Mass.ToString("#0.0000");
There was no central Factory to serve and guide you through the services. It was introduced in 6.3.