PNG generation misnames atoms?

Hi,


I'm generating a PNG out of an MDL Molfile structure. The code is simple enough:


String mol = ... // It's a 2D MDL molfile


Molecule molecule = MolImporter.importMol(structure);


byte[] png = molecule.toBinFormat("png:w100,h100,Z0,atsiz0.8,H_hetero,noantialias");





That's it for the code. It works without throwing any exceptions. I'm using Sun JDK 1.4.2 on Solaris 8, Marvin version 3.4.3.





Here's the problem: the structure has a terminal fluorine atom in one corner. The generated PNG has an iodine there. If I use w200,h200, that is make it 200x200 pixels instead of 100x100, then the fluorine is correctly shown in the PNG image.





What can I do about this? I need 100x100 images, that's a client requirement. But they obviously have to show the right atoms ;)





Thanks in advance,





Yoav

Yoav,


Perhaps there is a bug in the calculation and only the left part of the 'F' character is visible. Please attach the molfile. We will fix the problem.


Best regards,


Ferenc

Thanks for the quick response. The structure is confidential unfortunately. However I will run tests through our library and see if I can find a non-proprietary structure from a public catalog that shows the same bug. Stay tuned ;)

Or you can change that structure (replacing/removing/adding substructures) if you cannot find another one.


Ferenc