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.
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.
์ค์น ํ ํฐ๋ฏธ๋์์ ๋ค์ ๋ช ๋ น์ ์คํํ์ฌ ์ด ์คํฌ์ ์ฌ์ฉํ ์ ์์ต๋๋ค:
skills use compchem-rdkit-analog