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README.md

Datasets

Please find the datasets with additional files here:

or use direct download links:

Dataset Download Link
ZINC train https://zenodo.org/record/7121271/files/zinc_final_train.pt?download=1
ZINC val https://zenodo.org/record/7121271/files/zinc_final_val.pt?download=1
ZINC test https://zenodo.org/record/7121271/files/zinc_final_test.pt?download=1
CASF test https://zenodo.org/record/7121264/files/casf_final_test.pt?download=1
GEOM train https://zenodo.org/record/7121278/files/geom_multifrag_train.pt?download=1
GEOM val https://zenodo.org/record/7121278/files/geom_multifrag_val.pt?download=1
GEOM test https://zenodo.org/record/7121278/files/geom_multifrag_test.pt?download=1
Pockets Full train https://zenodo.org/record/7121280/files/MOAD_train_full.pt?download=1
Pockets Full val https://zenodo.org/record/7121280/files/MOAD_val_full.pt?download=1
Pockets Full test https://zenodo.org/record/7121280/files/MOAD_test_full.pt?download=1
Pockets Backbone train https://zenodo.org/record/7121280/files/MOAD_train_bb.pt?download=1
Pockets Backbone val https://zenodo.org/record/7121280/files/MOAD_val_bb.pt?download=1
Pockets Backbone test https://zenodo.org/record/7121280/files/MOAD_test_bb.pt?download=1
Pockets Unconditioned train https://zenodo.org/record/7121280/files/MOAD_train.pt?download=1
Pockets Unconditioned val https://zenodo.org/record/7121280/files/MOAD_val.pt?download=1
Pockets Unconditioned test https://zenodo.org/record/7121280/files/MOAD_test.pt?download=1

For constructing datasets from scratch, please find instructions in the corresponding directories.