Hi,
I guess the differences you are seeing are arising because you have
different conformers of the molecule.
The conformer generation process in EmbedMolecule() uses a stochastic
procedure and if you want to be sure that you get the same results from
multiple runs you need to provide a random se
Hi Yankang Jing,
From my chemical background I would recommend to not turn off the
aromatization cause tautomers are formed thanks to this equilibrium in such
system of multiple rings.
BR
guillaume
De : Yankang Jing
Date : mercredi, 15 juin 2022 à 01:05
À : rdkit-discuss@lists.sourceforge.
Dear all,
I have a question on tautomer standardization using RDKit.
Is that a way to turn off the aromatization of ring system when generating the
tautomer enumerator?
For example,
[cid:image002.png@01D87FEA.150F03D0]
•
[cid:image003.png@01D87FEA.150F03D0]
[cid:image004.png@01D87FEA.1E10EC5
I'm trying RDKit to calculate 3D descriptors, but I get significant
different descriptors if I read molecules from a SMILES file (and
clean/optimize the 3D structure before calculating the descriptors) or if I
read the SDF file obtained from exactly the same SMILES file using exactly
the same code
Thanks, Greg!
Jean-Marc
Le 14/06/2022 à 07:50, Greg Landrum a écrit :
Hi Jean-Marc,
The question about atom data was answered elsewhere by Nils, but on
atom ordering:
On Mon, Jun 13, 2022 at 2:50 PM Jean-Marc Nuzillard
wrote:
About mol = Chem.MolFromSmiles(smi), I would like to kno
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