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THGLab
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BioEdaDatabase
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BioEdaDatabase
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dataset
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omol_pocket_EDA_clean.csv
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BioEdaDatabase
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dataset
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omol_pocket_EDA_clean.csv
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1
ELEC
PAULI
DISP
CLS_ELEC
MOD_PAULI
CLS_DISP
PREPARATION
FROZEN
POLARIZATION
CHARGE_TRANSFER
TOTAL
natoms0
natoms1
charge0
charge1
xyz
elements
category
GAFF2
AMOEBA
uma-s-1p1
aimnet2
mace_off/medium
mace_omol/extra_large
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