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ORD-RXN-Insight

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ORD-RXN-Insight
File size: 2,045 Bytes
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---
dataset_info:
  features:
  - name: dataset_id
    dtype: large_string
  - name: reaction_id
    dtype: large_string
  - name: reaction_smiles
    dtype: large_string
  - name: rxn_insight_reaction
    dtype: large_string
  - name: mapped_reaction_smiles
    dtype: large_string
  - name: reactant_smiles
    dtype: large_string
  - name: product_smiles
    dtype: large_string
  - name: reagent_smiles
    dtype: large_string
  - name: catalyst_smiles
    dtype: large_string
  - name: solvent_smiles
    dtype: large_string
  - name: rxn_insight_class
    dtype: large_string
  - name: rxn_insight_name
    dtype: large_string
  - name: rxn_insight_tag
    dtype: large_string
  - name: rxn_insight_tag2
    dtype: large_string
  - name: rxn_insight_scaffold
    dtype: large_string
  - name: rxn_insight_template
    dtype: large_string
  - name: yield_percent
    dtype: float64
  - name: yield_measurements
    dtype: large_string
  - name: temperature_value
    dtype: float64
  - name: temperature_units
    dtype: large_string
  - name: reaction_time_value
    dtype: float64
  - name: time_units
    dtype: large_string
  - name: procedure_details
    dtype: large_string
  - name: reference
    dtype: large_string
  - name: doi
    dtype: large_string
  - name: functional_groups_reactants
    dtype: large_string
  - name: functional_groups_products
    dtype: large_string
  - name: participating_rings_reactants
    dtype: large_string
  - name: participating_rings_products
    dtype: large_string
  - name: all_rings_products
    dtype: large_string
  - name: byproduct_smiles
    dtype: large_string
  - name: agent_smiles
    dtype: large_string
  - name: temperature_c
    dtype: float64
  - name: reaction_time_hours
    dtype: float64
  - name: reaction_smiles_with_agents
    dtype: large_string
  splits:
  - name: train
    num_bytes: 4397057784
    num_examples: 1714259
  download_size: 1039075428
  dataset_size: 4397057784
configs:
- config_name: default
  data_files:
  - split: train
    path: data/train-*
---