Hey Omar,
Thanks! I was trying to write some codes for fieltering purposes (therefore
need to remove certain conformers). This helps a lot. Appreciate it!
Best,
Leon
On Fri, Nov 22, 2019 at 5:19 PM Omar H94 wrote:
> Hi Leon,
>
> To access the conformers of the molecule, try
Hi guys,
I need to remove a conformer from the cids list? I tried the code below,
but it doesn't work.
from rdkit import Chem
from rdkit.Chem import AllChem
mh = Chem.AddHs(Chem.MolFromSmiles('OCCCN'))
cids = AllChem.EmbedMultipleConfs(mh, numConfs=10, maxAttempts=1000,
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