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
mac...@wojcikowski.pl <mailto:mac...@wojcikowski.pl>

2017-10-26 15:17 GMT+02:00 Lionel Colliandre <lio...@beckerdata.com <mailto: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


    
------------------------------------------------------------------------------
    Check out the vibrant tech community on one of the world's most
    engaging tech sites, Slashdot.org! http://sdm.link/slashdot
    _______________________________________________
    Rdkit-discuss mailing list
    Rdkit-discuss@lists.sourceforge.net
    <mailto:Rdkit-discuss@lists.sourceforge.net>
    https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
    <https://lists.sourceforge.net/lists/listinfo/rdkit-discuss>



------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

Reply via email to