Thank you (both you and Christos), it works beautifully.
Can you tell I'm learning the ropes of all this stuff right now?
Regards
Gianluca
On Thu, Jul 25, 2019 at 5:01 PM Greg Landrum wrote:
>
> Hi Gianluca,
>
> This one turns out to be pretty easy: you just add the molecules as a column
> and
Hi Gianluca,
This one turns out to be pretty easy: you just add the molecules as a
column and then call:
PandasTools.RenderImagesInAllDataFrames(images=True)
Or, if you just want to change the rendering for a single DataFrame, you
can call:
PandasTools.ChangeMoleculeRendering(df)
Here's a gist de
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"] = mol
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 a
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