On 06/22/2017 11:20 PM, gosia olejniczak wrote:
Hi again,
i found where the problem was (it seems):
as i was reading in molecules from sdf file through "SDMolSupplier" by
doing:
suppl = Chem.SDMolSupplier(filename)
the hydrogen atoms were removed (what was not obvious since e.g.
GetNumAtom
Hi again,
i found where the problem was (it seems):
as i was reading in molecules from sdf file through "SDMolSupplier" by
doing:
suppl = Chem.SDMolSupplier(filename)
the hydrogen atoms were removed (what was not obvious since e.g.
GetNumAtoms with "heavy" flag was returning the total number of
Hi Gosia,
you may want to look at the CombineMols() function in the rdmolops
module. If you make a single molecule out of the two fragments, then you
should manage to get what you are looking for.
Cheers,
p.
On 06/21/17 14:47, gosia olejniczak wrote:
dear RDKit experts,
is it possible to c
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