Mazanetz ; RDKit Discuss
Subject: Re: [Rdkit-discuss] calculating molecular properties on a Pandas
dataframe Molecule
What I'm failing to understand here is what you want to do.
Do you want the rows with molecules that failed to parse to remain in the
DataFrame?
If not you can just r
19 10:15
> *To:* Jan Halborg Jensen
> *Cc:* Mike Mazanetz ; RDKit Discuss <
> rdkit-discuss@lists.sourceforge.net>
> *Subject:* Re: [Rdkit-discuss] calculating molecular properties on a
> Pandas dataframe Molecule
>
>
>
> Hi,
>
>
>
> Pandas apply func
ay, October 31, 2019 2:17 AM
To: 'RDKit Discuss'
Subject: [Rdkit-discuss] calculating molecular properties on a Pandas dataframe
Molecule
Hi RDKit Gurus,
I've followed the docs and created a molecule column in my Pandas dataframe.
However, I do not seem to be able to do molec
From: Taka Seri
Sent: 31 October 2019 10:15
To: Jan Halborg Jensen
Cc: Mike Mazanetz ; RDKit Discuss
Subject: Re: [Rdkit-discuss] calculating molecular properties on a Pandas
dataframe Molecule
Hi,
Pandas apply function will work too.
AddMoleculeColumnToFrame(DF, "Smiles
Hi,
Pandas apply function will work too.
AddMoleculeColumnToFrame(DF, "Smiles") at first.
Default setting, rdkit mol object will be added "ROMol" column in your
dataframe.
https://www.rdkit.org/docs/source/rdkit.Chem.PandasTools.html
Then call apply function to apply a calculation function an
Hi Mike
This should work
DF[‘HAC’] = [Chem.Lipinski.HeavyAtomCount(mol) for mol in DF[‘Molecule’]]
Best regards, Jan
On 31 Oct 2019, at 10.16, Mike Mazanetz
mailto:mi...@novadatasolutions.co.uk>> wrote:
Hi RDKit Gurus,
I’ve followed the docs and created a molecule column in my Pandas datafr
Hi RDKit Gurus,
I've followed the docs and created a molecule column in my Pandas dataframe.
However, I do not seem to be able to do molecular operations on the column.
For example, if you had a SMILES column, how would you calculate heavy atom
count and append this result to a new column?
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