Is there any more deterministic procedure than the one of trying until
success is obtained?
How do I determine the InChI string of a conformer obtained after
multiple embedding?
I know how to do it for a molecule, so, how do I make a molecule from a
conformer?
All the best,
Jean-Marc
Le 17/12/2018 17:07, Dmitri Maziuk via Rdkit-discuss a écrit :
On Mon, 17 Dec 2018 14:23:32 +0100
JEAN-MARC NUZILLARD <[email protected]> wrote:
...
returns DIFFERENT.
Removing the EmbedMolecule step returns EQUAL.
How could I change that?
You could try generating multiple conformers instead and checking if
one of them returns EQUAL.
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