Hi Maciek,
Many thanks for your answer. I completely missed this function. Now all
work perfectly.
Lionel
Le 26/10/2017 à 16:01, Maciek Wójcikowski a écrit :
Hi Lionel,
There is PropertyMol class which does what you want, see
http://www.rdkit.org/Python_Docs/rdkit.Chem.PropertyMol.PropertyMol-class.html
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
[email protected] <mailto:[email protected]>
2017-10-26 15:17 GMT+02:00 Lionel Colliandre <[email protected]
<mailto:[email protected]>>:
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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