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 <[email protected]> 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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