masskit_ai.mol.small package

Subpackages

• masskit_ai.mol.small.models package
  • Submodules
  • masskit_ai.mol.small.models.algos module
  • masskit_ai.mol.small.models.gf module
    • BaseFairseqModel
      • BaseFairseqModel.build_model()
      • BaseFairseqModel.extract_features()
      • BaseFairseqModel.get_normalized_probs()
      • BaseFairseqModel.get_normalized_probs_scriptable()
      • BaseFairseqModel.get_targets()
      • BaseFairseqModel.hub_models()
      • BaseFairseqModel.make_generation_fast_()
      • BaseFairseqModel.max_positions()
      • BaseFairseqModel.prepare_for_inference_()
      • BaseFairseqModel.prepare_for_onnx_export_()
      • BaseFairseqModel.set_num_updates()
    • FairseqDropout
      • FairseqDropout.forward()
      • FairseqDropout.make_generation_fast_()
    • FairseqEncoder
      • FairseqEncoder.forward()
      • FairseqEncoder.forward_non_torchscript()
      • FairseqEncoder.forward_torchscript()
      • FairseqEncoder.max_positions()
      • FairseqEncoder.reorder_encoder_out()
      • FairseqEncoder.set_num_updates()
      • FairseqEncoder.upgrade_state_dict_named()
    • FairseqEncoderModel
      • FairseqEncoderModel.forward()
      • FairseqEncoderModel.get_normalized_probs()
      • FairseqEncoderModel.max_positions()
    • GraphAttnBias
      • GraphAttnBias.forward()
    • GraphNodeFeature
      • GraphNodeFeature.forward()
    • GraphormerEncoder
      • GraphormerEncoder.forward()
      • GraphormerEncoder.max_nodes()
      • GraphormerEncoder.reset_output_layer_parameters()
      • GraphormerEncoder.upgrade_state_dict_named()
    • GraphormerGraphEncoder
      • GraphormerGraphEncoder.build_graphormer_graph_encoder_layer()
      • GraphormerGraphEncoder.forward()
    • GraphormerGraphEncoderLayer
      • GraphormerGraphEncoderLayer.build_fc1()
      • GraphormerGraphEncoderLayer.build_fc2()
      • GraphormerGraphEncoderLayer.build_self_attention()
      • GraphormerGraphEncoderLayer.forward()
    • GraphormerModel
      • GraphormerModel.build_model()
      • GraphormerModel.forward()
      • GraphormerModel.max_nodes()
    • Graphormer_slim
      • Graphormer_slim.forward()
      • Graphormer_slim.total_params()
    • LayerDropModuleList
    • LayerNorm()
    • MultiheadAttention
      • MultiheadAttention.apply_sparse_mask()
      • MultiheadAttention.forward()
      • MultiheadAttention.prepare_for_onnx_export_()
      • MultiheadAttention.reset_parameters()
      • MultiheadAttention.upgrade_state_dict_named()
    • base_architecture()
    • check_type()
    • gelu()
    • gelu_accurate()
    • get_activation_fn()
    • graphormer_slim_architecture()
    • init_graphormer_params()
    • init_params()
    • quant_noise()
    • relu_squared()
    • safe_hasattr()
    • softmax()
  • masskit_ai.mol.small.models.model_utils module
    • compute_max_atoms()
    • convert_to_2D()
    • convert_to_3D()
  • masskit_ai.mol.small.models.mol_features module
    • bt_index_to_float()
    • get_atom_features()
    • get_bond_features()
    • get_bt_feature()
    • get_bt_index()
    • get_path_bond_feature()
    • onek_unk_encoding()
  • masskit_ai.mol.small.models.mol_graph module
    • Atom
      • Atom.add_bond()
    • Bond
    • MolGraph
      • MolGraph.get_atom_inputs()
      • MolGraph.get_graph_inputs()
      • MolGraph.get_n_atoms()
    • Molecule
      • Molecule.get_bond()
  • masskit_ai.mol.small.models.path_utils module
    • get_num_path_features()
    • get_path_atoms()
    • get_path_features()
    • get_path_input()
    • get_ring_features()
    • get_value_attr()
    • merge_path_inputs()
    • ordered_pair()
  • masskit_ai.mol.small.models.patn module
    • MolTransformer
      • MolTransformer.avg_attn()
      • MolTransformer.compute_attn_probs()
      • MolTransformer.forward()
      • MolTransformer.get_attn_input()
    • PropPredictor
      • PropPredictor.aggregate_atom_h()
      • PropPredictor.forward()
  • Module contents

Module contents