deepchem

Fonctions et usage

Molecular ML with diverse featurizers and pre-built datasets. Use for property prediction (ADMET, toxicity) with traditional ML or GNNs when you want extensive featurization options and MoleculeNet benchmarks. Best for quick experiments with pre-trained models, diverse molecular representations. For graph-first PyTorch workflows use torchdrug; for benchmark datasets use pytdc.

Démarrage rapide

Suivez les instructions du dépôt pour votre agent. Consultez les fichiers et dépendances avant l’installation.