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ligand_id
stringlengths 12
15
⌀ | raw_mol
unknown | xtb_local_min_mol
unknown | xtb_local_min_energy
float64 -1,858,015.73
-244,584.43
⌀ | crest_global_min_mol
unknown | crest_global_min_energy
float64 -1,858,014.42
-244,584.7
⌀ | SMILES
stringlengths 37
352
⌀ |
|---|---|---|---|---|---|---|
null | null | null | null | null | null | null |
null | null | null | null | null | null | null |
null | null | null | null | null | null | null |
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