Datasets:
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