计算机科学libraryPython

chemicalx

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

776 stars102 forks10 issuesApache-2.0更新于 2026/4/22

biologychemistrydeep-chemistrydeep-learningdrugdrug-discoverydrug-interactiondrug-pairgeometric-deep-learninggeometrygraph-neural-networkmachine-learningpharmapolypharmacypytorchsmilessmiles-stringstorchtorchdrug

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