User 1df2973830
11-09-2009 06:18:26
Is there a way to export the structures to SDFile along with some parameters from .net application (or even JAVA) ?
User 1df2973830
11-09-2009 06:18:26
Is there a way to export the structures to SDFile along with some parameters from .net application (or even JAVA) ?
ChemAxon 909aee4527
14-09-2009 08:48:08
Hi,
yes it is possible, we are preparing an example code and post it here soon.
Since this week is our US UGM, this might take a bit more time than usual, I hope this is not a problem.
Kind regards,
Judit
ChemAxon 909aee4527
15-09-2009 12:53:08
We are sorry for the delay of the answer.
Supposing you already have a molecule with some properties, the following code can be used from a .NET application (even though it looks like a Java code) with the JChem API:
java.io.File file = new java.io.File("c:/test/sdfTest.sdf");
file.getParentFile().mkdirs();
java.io.FileOutputStream os = new java.io.FileOutputStream(file);
chemaxon.struc.Molecule mol = new chemaxon.struc.Molecule();
chemaxon.formats.MolExporter molExporter = new chemaxon.formats.MolExporter(os, "sdf");
molExporter.write(mol);
molExporter.close();
In case this is not sufficient to achieve what you need please give us some more information.
Kind regards,
Judit