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  • Introduction
  • Installation instructions
    • General installation
    • Installation with Docker
  • How to define and train models
    • Arguments for launch.py
    • Arguments for run.py
    • Configuration file
    • Launching jobs
  • Tutorials and Recipes
    • Getting started with building models in OpenChem
      • Loading data
      • Creating PyTorch dataset
      • Creating OpenChem model and specifying parameters
      • Training the model
    • GraphCNN for predicting logP
      • Defining node attributes
      • Loading data
      • Defining model architechture
      • Training and evaluating the model
    • Tox21 Challenge
      • Loading data
      • Defining evaluation function
      • Defining model architechture
      • Training and evaluating the model
  • API documentation
    • models
      • openchem_model
      • Smiles2Label
      • Graph2Label
      • MoleculeProtein2Label
      • vanilla_model
    • modules
      • encoders
        • openchem_encoder
        • rnn_encoder
        • cnn_encoder
        • gcnn_encoder
      • embeddings
        • openchem_embedding
        • basic_embedding
        • positional_embedding
      • mlp
    • layers
      • conv_bn_relu
      • gcn
    • data
      • smiles_data_layer
      • graph_data_layer
      • smiles_protein_data_layer
      • vanilla_data_layer
      • smiles_enumerator
      • utils
    • criterion
      • multitask_loss
    • optimizer
      • openchem_optimizer
      • openchem_lr_scheduler
    • utils
      • graph
      • utils
      • logger
OpenChem
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  • API documentation
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API documentationΒΆ

  • models
    • openchem_model
    • Smiles2Label
    • Graph2Label
    • MoleculeProtein2Label
    • vanilla_model
  • modules
    • encoders
      • openchem_encoder
      • rnn_encoder
      • cnn_encoder
      • gcnn_encoder
    • embeddings
      • openchem_embedding
      • basic_embedding
      • positional_embedding
    • mlp
  • layers
    • conv_bn_relu
    • gcn
  • data
    • smiles_data_layer
    • graph_data_layer
    • smiles_protein_data_layer
    • vanilla_data_layer
    • smiles_enumerator
    • utils
  • criterion
    • multitask_loss
  • optimizer
    • openchem_optimizer
    • openchem_lr_scheduler
  • utils
    • graph
    • utils
    • logger
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