Datasets for "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"

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dataset

modified on 2021-10-04, 22:57

Data Splits for Ranking Enantiomers By Docking Score Task:

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train_small_enantiomers_stable_full_screen_docking_MOL_margin3_234622_48384_24192.pkl

validation_small_enantiomers_stable_full_screen_docking_MOL_margin3_49878_10368_5184.pkl

test_small_enantiomers_stable_full_screen_docking_MOL_margin3_50571_10368_5184.pkl

Data Splits for Contrastive Learning Task:

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train_contrastive_MOL_2088008_418922_180426.pkl

validation_contrastive_MOL_450726_89786_38658.pkl

test_contrastive_MOL_448017_89914_38659.pkl

Data Splits for R/S Classification Task:

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train_RS_classification_enantiomers_MOL_326865_55084_27542.pkl

validation_RS_classification_enantiomers_MOL_70099_11748_5874.pkl

test_RS_classification_enantiomers_MOL_69719_11680_5840.pkl

Keywords