Search is not available for this dataset
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
⌀ |
|---|---|---|---|---|---|---|
00G_3FUJ_A_710 | "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" | "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" | -456,278.146127 | "776t3gAAAAAQAAAAAgAAAAAAAAAfAAAAAAAAAIABBgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAsXfgEAAAEAAAABAAAAAB/KLPnB8642wA87zb4lmAHCBlVVwHl0872ALwXCV5krwF1Ce79DOALCfILrvwF74b+w8vnBuhr6v6Iqtb9yr/HBol2bv+uaBsAif+bBSgamvzqDvr8Jr+XBv3aCvhWuC7/0At3BM/VUvi8OlT4Xtt3BmnRNPw5Moj+WN9TBRPCEv4NBZT5jF8zBuNdcvy3NlT8vNcLB+hbDv8rctD+mpL3B/uFrv7OSH0BCF8TBSM+vPbFfPEBm/czBeIcXPpfVCUCsztXBS3J+P03kDECls/HBOHBGwCBMbT3QlALCCN2BwIxmIT/SbwnCsd8zwHXwgr8pcAPCA3uWv/vpIsDH6PPBhwcdvstCBsByWvHBC6fGv7doScDQfeDBLWOVv0ctEsCoG+XBImIRwK0pgr9dwuTBYEa2P5GroD+IatPB4nTnv/CsBr/S6r7BkvEVwM3eWz+pOLbB+eOQvw9IP0BNh8LBtc0uPzibbkA/edbBfdXiPxt9PEAW" | -456,280.830218 | [H]c1c(OC([H])([H])C([H])([H])n2c([H])c([H])c([H])c2[H])c([H])c2c([H])c([H])n([H])c2c1[H] |
02Z_3RZB_A_458 | "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" | "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" | -677,769.438203 | "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" | -677,769.719462 | [H]c1c([H])c([H])c(N([H])C2=[S+]/C(=C(/[O-])N([H])[H])C(N([H])[H])=N2)c([H])c1[H] |
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