Dear Sedric,
I copied and pasted the smiles codes to a local file and used the
following python snippet:
#I don't use cynfony, so this is pure RDKit Version Q4_2009 on Ubunto 9.4
from rdkit import Chem
suppl = Chem.SmilesMolSupplier("test.smi")
for mol in suppl:
print mol.GetNumAtoms()
The output is as expected:
[17:17:35] WARNING: no name column found on line 1
10
[17:17:35] WARNING: no name column found on line 2
18
... (some output cut away!)
17
[17:17:35] WARNING: no name column found on line 18
22
[17:17:35] WARNING: no name column found on line 19
12
Are you sure, it's not a problem with the text format you use?
Might this be a problem slash ('/') and backslash ('\') in the smiles files?
Additionally your path might be corrected according from
"C:\Test/testsmi.smi"
to
"C:\Test\testsmi.smi"
Hope this helps,
Markus
------------------------------------------------------------------------------
Download Intel® Parallel Studio Eval
Try the new software tools for yourself. Speed compiling, find bugs
proactively, and fine-tune applications for parallel performance.
See why Intel Parallel Studio got high marks during beta.
http://p.sf.net/sfu/intel-sw-dev
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
