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
mac...@wojcikowski.pl
2017-10-26 15:17 GMT+02:00 Lionel Colliandre <lio...@beckerdata.com>:
> 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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