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203 symbols 517 edges 32 files 102 documented · 50% ● updated 3y ago★ 382 open issues

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⨍ Functions 169◇ Types & classes 34

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Core symbols most depended-on inside this repo

↓ 5 filesMolecule

Defines the Markov decision process of generating a molecule.

contrib/MolDQN/environment.py

↓ 2 filesmolToGraph

Converts an RDKit molecule to an attributed undirected graph

torchchem/feat/neural_fp.py

↓ 2 filesMultitaskModel

torchchem/models/model.py

↓ 2 filesMolDataset

torchchem/data/mol_dataset.py

↓ 2 filesfillBondType_dic

torchchem/feat/neural_fp.py

↓ 2 filesfillAtomType_dic

torchchem/feat/neural_fp.py

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Method 118

Function 51

Class 34

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Modules by API surface

torchchem/models/transformer.py41 symbols

torchchem/feat/neural_fp.py26 symbols

torchchem/models/model.py23 symbols

contrib/MolDQN/environment.py16 symbols

torchchem/models/data_utils.py13 symbols

torchchem/data/mol_dataset.py12 symbols

torchchem/models/graphconv.py11 symbols

torchchem/data/mol_graph.py11 symbols

torchchem/models/multitask_regression.py7 symbols

torchchem/models/multitask_classification.py7 symbols

contrib/MolDQN/agent.py7 symbols

contrib/MolDQN/utils.py6 symbols

For agents

$ claude mcp add torchchem \
  -- python -m otcore.mcp_server <graph>

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github.com/deepchem/torchchem @main

Core symbols most depended-on inside this repo

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Modules by API surface

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