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small molecule conformer generation #111

Closed what-is-what closed 4 months ago

what-is-what commented 6 months ago

Is it necessary for small molecules to undergo conformer generation?

When utilizing the SDF structure of a small molecule, I believe that conformer generation may not be required. Additionally, conformer generation can sometimes result in different structures, such as converting a ketone to an alcohol.

Furthermore, how can we use small molecule input as SMILES? The code seems to support the SMILES representation of small molecules.

Yang-Wang-2020 commented 5 months ago

Yes. smiles input works

what-is-what commented 4 months ago

I tried with smiles representation, but it also returns ketone to alcohol in several molecules. How can we solve this problem?

Yang-Wang-2020 commented 4 months ago

Same

On Wed, Jul 3, 2024, 9:05 PM what-is-what @.***> wrote:

I tried with smiles representation, but it also returns ketone to alcohol in several molecules. How can we solve this problem?

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