Recommendation for generating 3D molecule for general small molecules

lsj2408 / Transformer-M

[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)

https://arxiv.org/abs/2210.01765

MIT License

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Recommendation for generating 3D molecule for general small molecules #13

Open jasperhyp opened 1 year ago

jasperhyp commented 1 year ago

Thanks for sharing the code of your enlightening work. I have a set of compounds that only have SMILES available. Would you recommend RDKit, Openbabel, or other tools for generating 3D structures as input into your model? Thank you!