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
更新於 4/10/2026
星標
785
分支
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.
安裝
$ install --globalskills.sh
使用
安裝後，您可以透過在終端機執行以下指令來使用此技能：
skills use compchem-chemprop-prediction