Hi Mathew,
In order to store the tags and the data associated with them prior to
writing the molecule to SDF/SMILES file you have to use SetProps(props)
e.g. outfile.SetProps(props), where props is a list of the tags names your
molecules have.
In regards to when you pickle molecules you loose that extra
information,you can convert your molecules to PropertyMol, e.g. from
rdkit.Chem.PropertyMol import PropertyMol pmol = PropertyMol(mol)
Hope the information above helps a bit.
Regards,
Christos
Christos Kannas
Researcher
Ph.D Student
[image: View Christos Kannas's profile on LinkedIn]
<http://cy.linkedin.com/in/christoskannas>
On 12 March 2015 at 15:33, Matthew Lardy <[email protected]> wrote:
> Hi,
>
> I've noticed some strangeness between the Java and Python wrappers that I
> have spent some time battling. If I load a SD file, via the SDMolSupplier
> and then write out the file with SDWriter I lose all of the tags for the
> molecules. Also if I pickle an SD file, reload it and then iterate over it
> the tags are missing again. Is this the expected behaviour, or I am doing
> something wrong?
>
> Thanks in advance!
> Matthew
>
>
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