Hi RDKit users:
I have a couple of moleculas that must be load using the sanitize=False
flag. Then do a partial sanitization for make some calculations.
When I use PandaTools.LoadSDF the molecules with the sanitize trouble don't
load so I copy PandaTools to my working folder and modified it chang
Hi all,
I'm trying to load a DrugBank library into a Pandas DataFrame, using two
different possibilities: creating or not a 'mol' column during load. In
principle I'm only interested in the SMILES, so creating the 'Mol' column
should not be necessary.
However, I noticed that the two procedu
height has been deprecated.
but, it works!
thanks, paul!!!
paul
From: Paul Emsley
To: rdkit-discuss@lists.sourceforge.net,
Date: 25.09.2014 19:32
Subject:Re: [Rdkit-discuss] PandasTools on Windows iPython
notebook
On 25/09/14 18:06, paul.czodrow...@merckgroup.com wrote
On 25/09/14 18:06, paul.czodrow...@merckgroup.com wrote:
Dear RDKitter,
on my new Windows laptop, I run into this issue:
"
import pandas as pd
import rdkit.Chem as Chem
from rdkit.Chem import PandasTools
"
=>
"
ValueError Traceback (most recent call last)
in ()
1importpandas aspd
Dear RDKitter,
on my new Windows laptop, I run into this issue:
"
import pandas as pd
import rdkit.Chem as Chem
from rdkit.Chem import PandasTools
"
=>
"
ValueErrorTraceback (most recent call
last)
in ()
1 import pandas as pd
2 import rdkit.Chem as Che
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