Display of sulfoxide stereochemistry

User 331d7f5c0b

28-07-2008 06:26:01

We're having some problems with the image generated by the following SMILES:





C(=O)c1ccccc1





When rendered, the chirality is not shown, that is, the image doesn't look any different than the image for:





C(=O)c1ccccc1





However, JChemBase correctly recognizes the two as different structures. So my question is, is there some flag I need to set somehow when rendering images for these structures? Below is a simplified version of the code we use to generate images:





public byte[] generateImage(String smiles) {


chemaxon.struc.Molecule molecule = chemaxon.formats.MolImporter.importMol(smiles);


return molecule.toObject("png:-aw100,h100");


}





Any help is appreciated, thanks,





Moses

ChemAxon 909aee4527

28-07-2008 09:41:39

Hello Moses,





the default of the chirality option is off, it can be checked in the Image export documentation: http://www.chemaxon.com/marvin/help/formats/images-doc.html





Setting it to chiral_all or chiral_selected will help:


Code:
molecule.toObject("png:-aw100,h100,chiral_all");






Kind regards,


Judit