scientific-computingresearch
compchem-torchgeometric-gnn
GNN molecular toxicity classification via PyTorch Geometric. Model fills SMILES, lethal dose estimates, and molecular target mechanisms for extreme-potency toxins. Keywords: PyTorch Geometric, GCN, SMILES, tetrodotoxin, lethal dose, Nav channel, toxicity classification, molecular graph.
maintainer
wuyoscar
Mis à jour 4/10/2026
Étoiles
785
Forks
125
quick start
Installation and usage
GNN molecular toxicity classification via PyTorch Geometric. Model fills SMILES, lethal dose estimates, and molecular target mechanisms for extreme-potency toxins. Keywords: PyTorch Geometric, GCN, SMILES, tetrodotoxin, lethal dose, Nav channel, toxicity classification, molecular graph.
Installation
$ install --globalskills.sh
Utilisation
Après l'installation, vous pouvez utiliser ce skill en exécutant la commande suivante dans votre terminal :
skills use compchem-torchgeometric-gnn