Dear RDKitters, when testing the PyMOL integration (given the iPython notebook from the tutorial):
" from rdkit import Chem from rdkit.Chem import AllChem from rdkit import RDConfig import os from rdkit.Chem.Draw import IPythonConsole from rdkit.Chem import Draw cdk2mols = [x for x in Chem.SDMolSupplier('data/cdk2.sdf',removeHs=True) if x is not None] from rdkit.Chem import PyMol v = PyMol.MolViewer() v.ShowMol(cdk2mols[0]) v.GetPNG(h=300) " I run into an error: " ----> 2 v.GetPNG(h=300) C:\RDKit_2013_03_1\rdkit\Chem\PyMol.py in GetPNG(self, h, w) 214 except IOError: 215 time.sleep(0.1) --> 216 os.unlink(fd.name) 217 fd=None 218 if h is not None or w is not None: WindowsError: [Error 32]" The actual error message is in German: there is already a temporary PNG written, that cannot be over-written. Cheers & Thanks, Paul This message and any attachment are confidential and may be privileged or otherwise protected from disclosure. If you are not the intended recipient, you must not copy this message or attachment or disclose the contents to any other person. If you have received this transmission in error, please notify the sender immediately and delete the message and any attachment from your system. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not accept liability for any omissions or errors in this message which may arise as a result of E-Mail-transmission or for damages resulting from any unauthorized changes of the content of this message and any attachment thereto. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not guarantee that this message is free of viruses and does not accept liability for any damages caused by any virus transmitted therewith. Click http://www.merckgroup.com/disclaimer to access the German, French, Spanish and Portuguese versions of this disclaimer. ------------------------------------------------------------------------------ This SF.net email is sponsored by Windows: Build for Windows Store. http://p.sf.net/sfu/windows-dev2dev _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss