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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.

View Sourcescientific-computing
wuyoscar
maintainer
wuyoscar
Updated 4/10/2026
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785
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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
Usage

Once installed, you can use this skill by running the following command in your terminal:

skills use compchem-torchgeometric-gnn