Calculate Molecule weight based on the Molecule Formula

Hi,

We have using the .NET API Application. We have passing the Molecule Formula (C25[14C]H23FIN5O4.C2H60S) As input and  need to generate the Molecule structure, calculate the Molecule weight as 4 digit Precision and also find the Parent (C25[14C]H23FIN5O4) Molecule and calculate the parent Molecule weight as 4 digit Precision.

Please provide the Example of the code in .Net Application.

 Regards

 Siva

 

Hi,

You can do it the following way:

- using JChem.NET API:

Molecule m3 = chemaxon.formats.MolImporter.importMol("C=C", "smiles");
double weight2 = m3.getMass();

- using Chemaxon.NET API:

JChemMolecule molecule2 = new JChemMolecule(new MoleculeData("C=C", ChemAxon.NET.Base.Chemistry.Formats.MoleculeFormat.SMILES));
            double weight = molecule2.Calculations.Mass;

 

A.