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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.

View Sourcecomputational-chemistry
wuyoscar
maintainer
wuyoscar
Updated 4/10/2026
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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.

Installation
$ install --globalskills.sh
Usage

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

skills use compchem-chemprop-prediction