CATH_backbones / README.md
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metadata
dataset_info:
  config_name: '4.2'
  features:
    - name: backbone
      struct:
        - name: coords
          dtype:
            array2_d:
              shape:
                - null
                - 3
              dtype: float32
        - name: restype_index
          dtype:
            array1_d:
              shape:
                - null
              dtype: uint8
        - name: chain_id
          dtype:
            array1_d:
              shape:
                - null
              dtype: string
        - name: atom_name
          dtype:
            array1_d:
              shape:
                - null
              dtype: string
        - name: residue_starts
          dtype:
            array1_d:
              shape:
                - null
              dtype: uint32
        - name: hetero
          dtype:
            array1_d:
              shape:
                - null
              dtype: bool
        - name: element
          dtype:
            array1_d:
              shape:
                - null
              dtype: string
    - name: num_chains
      dtype: int32
    - name: name
      dtype: string
    - name: CATH
      dtype: string
  splits:
    - name: test
      num_bytes: 22661222
      num_examples: 1120
    - name: train
      num_bytes: 487421785
      num_examples: 18024
    - name: validation
      num_bytes: 13182171
      num_examples: 608
  download_size: 141115822
  dataset_size: 523265178
  bio_features:
    - name: backbone
      dtype:
        protein_atom_array_feature:
          residue_dictionary:
            residue_names:
              - ALA
              - ARG
              - ASN
              - ASP
              - CYS
              - GLN
              - GLU
              - GLY
              - HIS
              - ILE
              - LEU
              - LYS
              - MET
              - PHE
              - PRO
              - SER
              - THR
              - TRP
              - TYR
              - UNK
              - VAL
            residue_letters:
              - A
              - R
              - 'N'
              - D
              - C
              - Q
              - E
              - G
              - H
              - I
              - L
              - K
              - M
              - F
              - P
              - S
              - T
              - W
              - 'Y'
              - X
              - V
            residue_atoms:
              ALA:
                - 'N'
                - CA
                - C
                - O
                - CB
              ARG:
                - 'N'
                - CA
                - C
                - O
                - CB
                - CG
                - CD
                - NE
                - CZ
                - NH1
                - NH2
              ASN:
                - 'N'
                - CA
                - C
                - O
                - CB
                - CG
                - OD1
                - ND2
              ASP:
                - 'N'
                - CA
                - C
                - O
                - CB
                - CG
                - OD1
                - OD2
              CYS:
                - 'N'
                - CA
                - C
                - O
                - CB
                - SG
              GLN:
                - 'N'
                - CA
                - C
                - O
                - CB
                - CG
                - CD
                - OE1
                - NE2
              GLU:
                - 'N'
                - CA
                - C
                - O
                - CB
                - CG
                - CD
                - OE1
                - OE2
              GLY:
                - 'N'
                - CA
                - C
                - O
              HIS:
                - 'N'
                - CA
                - C
                - O
                - CB
                - CG
                - ND1
                - CD2
                - CE1
                - NE2
              ILE:
                - 'N'
                - CA
                - C
                - O
                - CB
                - CG1
                - CG2
                - CD1
              LEU:
                - 'N'
                - CA
                - C
                - O
                - CB
                - CG
                - CD1
                - CD2
              LYS:
                - 'N'
                - CA
                - C
                - O
                - CB
                - CG
                - CD
                - CE
                - NZ
              MET:
                - 'N'
                - CA
                - C
                - O
                - CB
                - CG
                - SD
                - CE
              PHE:
                - 'N'
                - CA
                - C
                - O
                - CB
                - CG
                - CD1
                - CD2
                - CE1
                - CE2
                - CZ
              PRO:
                - 'N'
                - CA
                - C
                - O
                - CB
                - CG
                - CD
              SER:
                - 'N'
                - CA
                - C
                - O
                - CB
                - OG
              THR:
                - 'N'
                - CA
                - C
                - O
                - CB
                - OG1
                - CG2
              TRP:
                - 'N'
                - CA
                - C
                - O
                - CB
                - CG
                - CD1
                - CD2
                - NE1
                - CE2
                - CE3
                - CZ2
                - CZ3
                - CH2
              TYR:
                - 'N'
                - CA
                - C
                - O
                - CB
                - CG
                - CD1
                - CD2
                - CE1
                - CE2
                - CZ
                - OH
              UNK:
                - 'N'
                - CA
                - C
                - O
                - CB
                - CG
              VAL:
                - 'N'
                - CA
                - C
                - O
                - CB
                - CG1
                - CG2
            residue_elements:
              ALA:
                - 'N'
                - C
                - C
                - O
                - C
              ARG:
                - 'N'
                - C
                - C
                - O
                - C
                - C
                - C
                - 'N'
                - C
                - 'N'
                - 'N'
              ASN:
                - 'N'
                - C
                - C
                - O
                - C
                - C
                - O
                - 'N'
              ASP:
                - 'N'
                - C
                - C
                - O
                - C
                - C
                - O
                - O
              CYS:
                - 'N'
                - C
                - C
                - O
                - C
                - S
              GLN:
                - 'N'
                - C
                - C
                - O
                - C
                - C
                - C
                - O
                - 'N'
              GLU:
                - 'N'
                - C
                - C
                - O
                - C
                - C
                - C
                - O
                - O
              GLY:
                - 'N'
                - C
                - C
                - O
              HIS:
                - 'N'
                - C
                - C
                - O
                - C
                - C
                - 'N'
                - C
                - C
                - 'N'
              ILE:
                - 'N'
                - C
                - C
                - O
                - C
                - C
                - C
                - C
              LEU:
                - 'N'
                - C
                - C
                - O
                - C
                - C
                - C
                - C
              LYS:
                - 'N'
                - C
                - C
                - O
                - C
                - C
                - C
                - C
                - 'N'
              MET:
                - 'N'
                - C
                - C
                - O
                - C
                - C
                - S
                - C
              PHE:
                - 'N'
                - C
                - C
                - O
                - C
                - C
                - C
                - C
                - C
                - C
                - C
              PRO:
                - 'N'
                - C
                - C
                - O
                - C
                - C
                - C
              SER:
                - 'N'
                - C
                - C
                - O
                - C
                - O
              THR:
                - 'N'
                - C
                - C
                - O
                - C
                - O
                - C
              TRP:
                - 'N'
                - C
                - C
                - O
                - C
                - C
                - C
                - C
                - 'N'
                - C
                - C
                - C
                - C
                - C
              TYR:
                - 'N'
                - C
                - C
                - O
                - C
                - C
                - C
                - C
                - C
                - C
                - C
                - O
              UNK:
                - 'N'
                - C
                - C
                - O
                - C
                - C
              VAL:
                - 'N'
                - C
                - C
                - O
                - C
                - C
                - C
            unknown_residue_name: UNK
            atom_types:
              - 'N'
              - CA
              - C
              - CB
              - O
              - CG
              - CG1
              - CG2
              - OG
              - OG1
              - SG
              - CD
              - CD1
              - CD2
              - ND1
              - ND2
              - OD1
              - OD2
              - SD
              - CE
              - CE1
              - CE2
              - CE3
              - NE
              - NE1
              - NE2
              - OE1
              - OE2
              - CH2
              - NH1
              - NH2
              - OH
              - CZ
              - CZ2
              - CZ3
              - NZ
              - OXT
            element_types:
              - C
              - 'N'
              - O
              - S
            residue_categories:
              ALA: protein
              ARG: protein
              ASN: protein
              ASP: protein
              CYS: protein
              GLN: protein
              GLU: protein
              GLY: protein
              HIS: protein
              ILE: protein
              LEU: protein
              LYS: protein
              MET: protein
              PHE: protein
              PRO: protein
              SER: protein
              THR: protein
              TRP: protein
              TYR: protein
              UNK: protein
              VAL: protein
            backbone_atoms:
              - 'N'
              - CA
              - C
              - O
            conversions:
              - residue: MSE
                to_residue: MET
                atom_swaps:
                  - - SE
                    - SD
                element_swaps:
                  - - SE
                    - S
              - residue: SEC
                to_residue: CYS
                atom_swaps:
                  - - SE
                    - SG
                element_swaps:
                  - - SE
                    - S
          backbone_only: true
    - name: num_chains
      dtype: int32
    - name: name
      dtype: string
    - name: CATH
      dtype: string
configs:
  - config_name: '4.2'
    data_files:
      - split: test
        path: 4.2/test-*
      - split: train
        path: 4.2/train-*
      - split: validation
        path: 4.2/validation-*