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
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