Hello all,
I have a little question.
I don't arrive to read 2 SDF files with RDKIT when I use the for loop.
I explain
I have a first sdf files with 1 property and a second with another properties.
I put the second SDMolSupplier instead of suppl and load a sdf file ( look
exemple)
If I replace
On 1 July 2010 19:52, Greg Landrum greg.land...@gmail.com wrote:
Dear Cedric,
On Thu, Jul 1, 2010 at 10:52 AM, Cedric MORETTI
cedric.more...@firmenich.com wrote:
Hello all,
I have a little question.
I don’t arrive to read 2 SDF files with RDKIT when I use the for loop.
I explain
I
On Thu, Jul 1, 2010 at 9:01 PM, Noel O'Boyle baoille...@gmail.com wrote:
I think what you want is something like the following:
suppl1 = Chem.SDMolSupplier('file1.sdf')
suppl2 = Chem.SDMolSupplier('file2.sdf')
for mol1 in suppl1:
mol2 = suppl2.next()
# do something with the two
On Thu, Jul 1, 2010 at 9:26 PM, Noel O'Boyle baoille...@gmail.com wrote:
Two molecules in memory, eh? I raise you the complicated itertools module:
import itertools
for mol1, mol2, in itertools.izip(suppl1, suppl2):
This is the cleanest of the approaches yet; thanks Noel!
-greg
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