Dear Guillaume,
I am afraid I can't reproduce what you describe. Please look at the
enclosed Python script, which generates a molecule from your SMILES
string, then it attempts to embed it multiple times, and for each
embedding it carries out multiple minimizations.
If you run it with:
Dear All,
Can you explain me why MMFF optimization do not return the same result if you
run it multiple times ?
Is there a way to tune it to be able to converge ?
My moleucle example was : C=C1CC[C@@H]2C[C@H]1C2(C)C
best regards,
Dr. Guillaume GODIN
Project Manager
Innovation
CORPORATE RD
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