I'm really interested by the possibility to draw the picture with rdkit. Si I test the command that Gred has written. The file has created but there are not image I have a white picture, it's not empty...
-----Original Message----- From: Greg Landrum [mailto:greg.land...@gmail.com] Sent: vendredi, 30. avril 2010 10:48 To: Thomas Heller Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] Error depicting a smiles string Dear Thomas, On Thu, Apr 29, 2010 at 4:05 PM, Thomas Heller <thel...@ctypes.org> wrote: > > I get errors when trying to depict this smiles string: OC(=O)[C@@H]1CCCN1 > > It is from the wikipedia entry for Proline: > http://en.wikipedia.org/wiki/Proline > > As it turns out rdkit is passing 'nan' as coordinates to all the drawing > functions ;-( Can you please provide a bit of code that demonstrates the problem? The following works fine for me: [16]>>> from rdkit import Chem [17]>>> from rdkit.Chem import Draw [18]>>> m = Chem.MolFromSmiles('OC(=O)[C@@H]1CCCN1') [19]>>> Draw.MolToImageFile(m,'proline.png') Best Regards, -greg Thanks, -greg ------------------------------------------------------------------------------ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ********************************************************************** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ********************************************************************** ------------------------------------------------------------------------------ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
