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isayevlab / Auto3D_pkg

Auto3D generates low-energy conformers from SMILES/SDF
MIT License
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Dataset #73

Closed xiaolinpan closed 8 months ago

xiaolinpan commented 9 months ago

I am writing to express my appreciation for your open-source project. It is a valuable tool for the field of drug discovery. I am interested in retraining a model using the dataset you generated in your paper. Could you please advise me on how to access the dataset for download? Thank you for your time and consideration.

LiuCMU commented 8 months ago

Thanks for the encouraging words! Which dataset are you referring to?

xiaolinpan commented 8 months ago

Which is generated for ANI-2xt training.

LiuCMU commented 8 months ago

Unfortunately, that dataset was not published. A similar dataset is ANI-1, which is public: https://www.nature.com/articles/sdata2017193

xiaolinpan commented 8 months ago

Thanks a lot.