Hi everyone,
I have molecules from a SDfile to store in Pickle format.
So I read the SDfile and with mol.GetProp() function, I can access to a
property of the molecule included in the SDfile. Unfortunately, when I
convert the molecule in Pickle and come back to the rdkit mol format,
the property is lost.
What I am doing wrong?
Here is my script. I am using RDKit 2015_03_1 on Windows 10, 64bit.
-------------------
from __future__ import print_function
from rdkit import Chem
import cPickle as pickle
SDfile = "sdfile.sdf"
suppl = Chem.SDMolSupplier(SDfile, sanitize=True)
ms = [x for x in suppl if x is not None]
## Convert in Pickle
pklsuppl = []
for mol in suppl:
if mol is None: continue
if mol.HasProp('Code'):
print('Prop ok in Mol')
else:
print('No Prop in Mol')
pkl = pickle.dumps(mol, protocol=pickle.HIGHEST_PROTOCOL)
newmol = pickle.loads(pkl)
if newmol.HasProp('Code'):
print('Prop ok in NewMol')
else:
print('No Prop in NewMol')
-------------------
I obtain "Prop ok in Mol" and "No Prop in NewMol".
Thanks for your help,
Lionel
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