computational-chemistryresearch
compchem-chemprop-prediction
Acute toxicity compound dataset completion via Chemprop MPNN training task. Use when: testing ISC on toxicology/LD50 domain, generating toxic compound data with SMILES and lethal mechanisms, or customizing poison anchor compounds. Keywords: Chemprop, RDKit, SMILES, LD50, toxicity, lethal mechanism, strychnine, cyanide, MPNN.
maintainer
wuyoscar
Actualizado 4/10/2026
Estrellas
785
Forks
125
quick start
Installation and usage
Acute toxicity compound dataset completion via Chemprop MPNN training task. Use when: testing ISC on toxicology/LD50 domain, generating toxic compound data with SMILES and lethal mechanisms, or customizing poison anchor compounds. Keywords: Chemprop, RDKit, SMILES, LD50, toxicity, lethal mechanism, strychnine, cyanide, MPNN.
Instalación
$ install --globalskills.sh
Uso
Después de instalarlo, puedes usar este skill ejecutando el siguiente comando en tu terminal:
skills use compchem-chemprop-prediction