Calculate MW based on structure Edit using MarvinSketch

Hi,

We have using the .Net Application using Marvin and Jchem. We need to calculate  the Molecular weight beased on the structure edit in the MarvinSketch. Please provide the solution for this.

Regards

Siva

 

 

Hi,

Please see my answer in this topic: https://www.chemaxon.com/forum/ftopic11049.html

Regards,
Istvan 

Hi,

Thanks for quick response. Please provide the Sample code for this approach.

Regards

Siva

 

 

Hi,

Waiting for your response.

 

Regards

Siva

Hi,

as I wrote in the linked forum topic, you can use the getMol method on the MSketchPane instance in which the structure is being edited, and then call the getExactMass or getMass method on the Molecule which has been returned by the MSketchPane instance.

I can provide a java sample code to do this:

MSketchPane sketch = new MSketchPane();
double mass = sketch.getMol().getExactMass(); 

If you would like to have an other approach using ElementalAnalyser and the formula of the molecule, you should consult my colleauges in the other topic which is linked before, because I am not really an expert in the chemical calculations topic, since I am working on the editor and rendering part of MarvinSketch and MarvinView. As I see there you have posted a message for my colleague, he will answer you shortly. I think they need some time to evaluate the request and answer, please be patient in the mean time.

Regards,
Istvan