README.md

pretty_name: >-
  CatPred: A comprehensive framework for deep learning in vitro enzyme kinetic parameters
tags:
  - biology
  - chemistry
repo: https://github.com/maranasgroup/CatPred-DB
dataset_info:
  - config_name: kcat
    features:
      - name: Unnamed: 0.1
        dtype: int
      - name: Unnamed: 0
        dtype: int
      - name: sequence
        dtype: string
      - name: sequence_source
        dtype: string
      - name: uniprot
        dtype: string
      - name: reaction_smiles
        dtype: string
      - name: value
        dtype: float
      - name: reaction_mw_diff_perc
        dtype: float
      - name: temperature
        dtype: int
      - name: ph
        dtype: float
      - name: ec
        dtype: string
      - name: taxonomy_id
        dtype: int
      - name: log10_value
        dtype: float
      - name: reactant_smiles
        dtype: string
      - name: product_smiles
        dtype: string
      - name: log10kcat_max
        dtype: float
      - name: group
        dtype: string
      - name: pdbpath
        dtype: string
      - name: reactant_smiles_20cluster
        dtype: int
      - name: sequence_20cluster
        dtype: int
      - name: reactant_smiles_40cluster
        dtype: int
      - name: sequence_40cluster
        dtype: int
      - name: reactant_smiles_60cluster
        dtype: int
      - name: sequence_60cluster
        dtype: int
      - name: reactant_smiles_80cluster
        dtype: int
      - name: sequence_80cluster
        dtype: int
      - name: reactant_smiles_99cluster
        dtype: int
      - name: sequence_99cluster
        dtype: int
    splits:
      - name: train
        num_bytes: 28336048
        num_examples: 18750
      - name: test
        num_bytes: 3518955
        num_examples: 2315
      - name: val
        num_bytes: 3125504
        num_examples: 2083
  - config_name: km
    features:
      - name: Unnamed: 0.1
        dtype: int
      - name: Unnamed: 0
        dtype: int
      - name: sequence
        dtype: string
      - name: sequence_source
        dtype: string
      - name: uniprot
        dtype: string
      - name: substrate_smiles
        dtype: string
      - name: value
        dtype: float
      - name: temperature
        dtype: int
      - name: ph
        dtype: float
      - name: ec
        dtype: string
      - name: taxonomy_id
        dtype: int
      - name: log10_value
        dtype: float
      - name: log10km_mean
        dtype: float
      - name: group
        dtype: string
      - name: pdbpath
        dtype: string
      - name: substrate_smiles_20cluster
        dtype: int
      - name: sequence_20cluster
        dtype: int
      - name: substrate_smiles_40cluster
        dtype: int
      - name: sequence_40cluster
        dtype: int
      - name: substrate_smiles_60cluster
        dtype: int
      - name: sequence_60cluster
        dtype: int
      - name: substrate_smiles_80cluster
        dtype: int
      - name: sequence_80cluster
        dtype: int
      - name: substrate_smiles_99cluster
        dtype: int
      - name: sequence_99cluster
        dtype: int
    splits:
      - name: train
        num_bytes: 39599382
        num_examples: 33349
      - name: test
        num_bytes: 4847070
        num_examples: 4117
      - name: val
        num_bytes: 4405799
        num_examples: 3705
  - config_name: ki
    features:
      - name: Unnamed: 0.1
        dtype: int
      - name: Unnamed: 0
        dtype: int
      - name: sequence
        dtype: string
      - name: sequence_source
        dtype: string
      - name: uniprot
        dtype: string
      - name: substrate_smiles
        dtype: string
      - name: value
        dtype: float
      - name: temperature
        dtype: int
      - name: ph
        dtype: float
      - name: ec
        dtype: string
      - name: taxonomy_id
        dtype: int
      - name: log10_value
        dtype: float
      - name: log10ki_mean
        dtype: float
      - name: group
        dtype: string
      - name: pdbpath
        dtype: string
      - name: substrate_smiles_20cluster
        dtype: int
      - name: sequence_20cluster
        dtype: int
      - name: substrate_smiles_40cluster
        dtype: int
      - name: sequence_40cluster
        dtype: int
      - name: substrate_smiles_60cluster
        dtype: int
      - name: sequence_60cluster
        dtype: int
      - name: substrate_smiles_80cluster
        dtype: int
      - name: sequence_80cluster
        dtype: int
      - name: substrate_smiles_99cluster
        dtype: int
      - name: sequence_99cluster
        dtype: int
    splits:
      - name: train
        num_bytes: 11601551
        num_examples: 9661
      - name: test
        num_bytes: 1429525
        num_examples: 4117
      - name: val
        num_bytes: 1291111
        num_examples: 3705