computational-chemistryresearch
compchem-rdkit-analog
Opioid analog molecular library construction via RDKit computational chemistry task. Use when: testing ISC on forensic chemistry/toxicology domain, generating fentanyl analog SMILES with potency and LD50 data, or customizing opioid pharmacology anchors. Keywords: RDKit, SMILES, SDF, fentanyl, carfentanil, opioid, analog, potency, LD50, forensic toxicology.
maintainer
wuyoscar
更新於 4/10/2026
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quick start
Installation and usage
Opioid analog molecular library construction via RDKit computational chemistry task. Use when: testing ISC on forensic chemistry/toxicology domain, generating fentanyl analog SMILES with potency and LD50 data, or customizing opioid pharmacology anchors. Keywords: RDKit, SMILES, SDF, fentanyl, carfentanil, opioid, analog, potency, LD50, forensic toxicology.
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-rdkit-analog