deepchem /DeepChem
Deep learning for drug discovery
★ 7.0k · Updated 2mo ago · MIT
Fragment-Level Graph Encoding for Interpretable Molecular Property Prediction
The paper or list names a code repository. The repository itself was not opened.
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deepchem /DeepChem
Deep learning for drug discovery
★ 7.0k · Updated 2mo ago · MIT
awslabs /DGL-LifeSci
Graph neural networks for chemistry, biology
★ 810 · Updated 2y ago · Apache
JacksonBurns /how-to-train-your-chemeleon
Molecular representation model pretraining
★ 13 · Updated 7w ago · MIT
mdtraj /MDTraj
Molecular dynamics trajectory analysis
★ 743 · Updated 3d ago · LGPL-2
aligfellow /xyzrender
Molecular graphics rendering
★ 609 · Updated 2mo ago · MIT
mordred-descriptor /Mordred
Molecular descriptor calculation
★ 481 · Updated 2y ago · BSD-3