Rename data/molecules/MassSpecGym_retrieval_molecules_4M.tsv to data/molecules/candidate_pools/MassSpecGym_retrieval_molecules_4M.tsv

Rename data/molecules/MassSpecGym_retrieval_molecules_1M.tsv to data/molecules/candidate_pools/MassSpecGym_retrieval_molecules_1M.tsv

Upload 2 files

Upload MassSpecGym_classyfire_all.tsv

Update README.md

Update README.md

Upload 2 files

Upload MassSpecGym_fragmentation_trees.zip

Upload 2 files

Upload MassSpecGym.tsv

Upload MassSpecGym_molecules_MCES2_disjoint_with_test_fold_4M.tsv

Rename data/auxiliary/MassSpecGym_ftrees.zip to data/auxiliary/MassSpecGym_fragmentation_trees.zip

Upload computed fragmentation trees (#8)

Upload all_smiles_mces.hdf5

Upload reshaped and better compressed GeMS_A10

Update README.md

Upload MassSpecGym_abstract.svg

Upload 2 files

Upload msvn_A_H1000K10_compressed.hdf5 (#7)

Rename MassSpecGym_molecules_MCES2_disjoint_with_test_fold_4M.tsv to data/molecules/MassSpecGym_molecules_MCES2_disjoint_with_test_fold_4M.tsv (#4)

Rename data/molecules/MassSpecGym_test_fold_MCES2_disjoint_molecules_4M.tsv to MassSpecGym_molecules_MCES2_disjoint_with_test_fold_4M.tsv (#2)

Upload MassSpecGym_test_fold_MCES2_disjoint_molecules_4M.tsv (#1)

Update README.md

Update README.md

Upload 5 files

initial commit