Hi Luke,
Finally I was able to try this one. Thank you!
All the best,
Joanna
From: Luke Zulauf
Sent: Wednesday, July 15, 2020 1:02 AM
To: ITS RDC
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] Trouble with Chem.MolFromSmiles
Hi Joanna
iscuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] Trouble with Chem.MolFromSmiles
Hi Joanna,
There's no need to call MolFromSmiles if you're using a MolSupplier (which
generates Mol objects already) - you just need to iterate over the Mol objects
it generates:
from rdkit import Chem
Hi Joanna,
There's no need to call MolFromSmiles if you're using a MolSupplier (which
generates Mol objects already) - you just need to iterate over the Mol
objects it generates:
from rdkit import Chem
from rdkit.Chem import rdmolfiles
# Create the mol supplier, reading from the input file
suppl
Hi all,
I have a SMILES list containing 251 SMILES strings (collected from a csv file)
which I needed to convert to mol files because Open Babel is not doing its job
in adding explicit Hs in batches before being converted to .sdf so I can
process the molecules in rdkit and PyRx. So I am trying
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