Conversion of Mol file into Inchi or smiles format

Hello,

 

Is there a function or method that takes .mol file as input and outputs it into InChi or smiles format?

 

A sample code will be much helpful.

 

Thanks

Dear Srikanth,

sending you an example soon.

 

Viktor

 

using System;
using System.Collections.Generic;
using System.Linq;
using System.Text;

namespace Conversion {
   class Program {
      static void Main(string[] args) {

         string mol =
"" + "\r\n" +
"  Mrv0541 03181112082D" + "\r\n" +
"" + "\r\n" +
"  2  1  0  0  0  0            999 V2000" + "\r\n" +
"   -8.1616    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0" + "\r\n" +
"   -7.4471    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0" + "\r\n" +
"  1  2  1  0  0  0  0" + "\r\n" +
"M  END";

         var converter = new ChemAxon.NET.IKVM.Chemistry.MolConverter();
         var format = converter.RecognizeFormat(mol);
         var smiles = converter.ConvertToFormat(mol, format, ChemAxon.NET.Base.Marvin.Formats.SMILESFormat.GetShortName());
         var inchi = converter.ConvertToFormat(mol, format, ChemAxon.NET.Base.Marvin.Formats.InChiFormat.GetShortName());
      }
   }
}

Please add reference of

ChemAxon.NET.* dlls

 

HI,

 Thanks a lot for the reply, Just wanted to clear a small doubt, Is
there any memory leak in the functions because when I stop the debugging
of the program the entire software (VS 2010)  is crashing.

This is the code I used:

 

private void button1_Click(object sender, EventArgs e)
        {
            
moleculeContentTxt.Text ="" + "\r\n" +
"  Mrv0541 03181112082D" + "\r\n" +
"" + "\r\n" +
"  2  1  0  0  0  0            999 V2000" + "\r\n" +
"   -8.1616    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0" + "\r\n" +
"   -7.4471    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0" + "\r\n" +
"  1  2  1  0  0  0  0" + "\r\n" +
"M  END";
            Molecule mol1 = MolImporter.importMol(moleculeContentTxt.Text);
            SetMoleculeImageUsingtoBinFormat1(mol1);


            var converter = new ChemAxon.NET.IKVM.Chemistry.MolConverter();
            var format = converter.RecognizeFormat(moleculeContentTxt.Text);
            var smiles = converter.ConvertToFormat(moleculeContentTxt.Text, format, ChemAxon.NET.Base.Marvin.Formats.SMILESFormat.GetShortName());
            var inchi = converter.ConvertToFormat(moleculeContentTxt.Text, format, ChemAxon.NET.Base.Marvin.Formats.InChiFormat.GetShortName());

            textBox2.Text = inchi;

            Molecule mol = MolImporter.importMol(textBox2.Text);

            SetMoleculeImageUsingMolPrinter(mol);
        }

 

public void SetMoleculeImageUsingMolPrinter(Molecule mol)
        {
            Bitmap bmp;
            Bitmap bmp1;
            Graphics graphicsMf = null;

            Graphics graphics = null;

            Metafile mf = null;
            Metafile mf1 = null;
            pictureBox1.Image = null;
            try
            {
                MolPrinter molPrinter = new MolPrinter();
                molPrinter.setMol(mol);
                bmp = new Bitmap(700, 700, PixelFormat.Format32bppArgb);

                graphicsMf = Graphics.FromImage(bmp);


                IntPtr hdc = graphicsMf.GetHdc();


                //Creating double size rectangle fixes some drawing issues.
                mf = new Metafile(new MemoryStream(), hdc, new RectangleF(0, 0, 700, 700), MetafileFrameUnit.Pixel);

                graphics = Graphics.FromImage(mf);

                NetGraphics g = new NetGraphics(graphics);


                //molPrinter.setDispopts(molPrinter.getDispopts() | DispOptConsts.__Fields.ATMAP_FLAG);
                molPrinter.setDispopts(molPrinter.getDispopts() | DispOptConsts.__Fields.RGROUPS_FLAG);
                java.awt.Rectangle r = new java.awt.Rectangle(580, 320);

                molPrinter.setScale(molPrinter.maxScale(r));

                molPrinter.paint(g, r);

                pictureBox1.Image = mf;

                //mf.Dispose();
                graphics.Dispose();
                bmp.Dispose();



                //graphicsMf.ReleaseHdc();
                graphicsMf.Dispose();
                g.dispose();
                g = null;
                //mf = null;
                graphics = null;
                graphicsMf = null;
                graphics.Dispose();
                bmp.Dispose();



            }
            catch
            {
            }
        }

private void SetMoleculeImageUsingtoBinFormat1(Molecule mol)
        {
            try
            {

                byte[] imageBytes = mol.toBinFormat("jpeg:h320,w580");
                pictureBox2.Image = Image.FromStream(new MemoryStream(imageBytes));

            }
            catch { }
        }

Sorry I am using VS 2008 ( I am "old-fashioned" :) ),

 and the code you sent me works fine, obviously I had to set up the UI elements to get a compiled version.