Re: [Rdkit-discuss] Adding molecules to pandas dataframe

[Christos K. <chr...@gm...>]

Hi Gianluca,

Yes you can do that.

You create a list of molecule objects from the mol2 files and then you
assign this list to a new column in your dataframe.
I.e. (Pythopsuedocode...)

mols = list()
for mol2 in mol2_files:
    mol = Chem.MolFromMol2(mol2)
    mols.append(mol)

df["Molecule"] = mols

Best,

Christos

Christos Kannas

Scientific Software Developer (Cheminformatics)


On Thu, 25 Jul 2019 at 15:45, Gianluca Sforna <gi...@gm...> wrote:

> Hi all,
> is it possible to manually add molecules to a pandas dataframe? I am
> reading a bunch of mol2 files, adding some properties (including some
> atom highlighting), then I'd like to add the resulting molecule to the
> dataframe in order to show its depiction along with the data.
> However, API docs and examples I found around always assume you have a
> SMILES string to start with.
>
> Any pointers?
>
> --
> Gianluca Sforna
>
>
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