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
3 weeks 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.