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role-dataset

Here are 3 public repositories matching this topic...

Scindices / BenevolentAI--guacamol

Benchmarks for generative chemistry

entity-graph role-library lang-python status-archived domain-cheminformatics entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery method-machine-learning task-molecular-generation task-benchmark-dataset role-dataset

Updated Feb 11, 2024
Python

Scindices / mims-harvard--TDC

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

entity-graph status-active role-library lang-python method-deep-learning domain-cheminformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi domain-drug-discovery method-machine-learning scope-suite task-property-prediction task-benchmark-dataset role-dataset

Updated Jul 13, 2025
Jupyter Notebook

Scindices / openforcefield--openff-forcefields

Force fields produced by the Open Force Field Initiative

status-active lang-python entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda method-physics domain-molecular-simulation scope-suite task-forcefield ecosystem-openff role-dataset

Updated Jul 6, 2026
Python

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