structure-activity-relationship

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ZiChenWang114514 / chemdraw-skill

ChemDraw Skill · AI 绘制可编辑化学结构式 — Editable ChemDraw structures for Claude Code, Codex & any AI agent: draw molecules, rebuild paper figures (DECIMER OCSR), SAR & substrate-scope tables, ACS 1996 exam drawings, live ChemDraw in Word/PPT.

chemistry cheminformatics mcp rdkit codex ai-agents ocsr chemdraw chemical-structure substrate-scope decimer cdxml chemical-drawing scientific-figures model-context-protocol agent-skills claude-code claude-skills structure-activity-relationship

Updated Oct 28, 2026
Python

ZiChenWang114514 / cdxml-toolkit-community

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Moved: now maintained in ZiChenWang114514/chemdraw-skill (toolkit/)

python chemistry cheminformatics mcp rdkit ai-agents chemdraw substrate-scope cdxml chemical-drawing scientific-figures model-context-protocol structure-activity-relationship

Updated Oct 21, 2026
Python

zoexzhang194 / pueraria-netpharm

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Open-source ML pipeline for Pueraria isoflavone bioactivity prediction. v0.6.1: 5-target SAR (ER-α/β, PI3K, AKT1, MMP-9), CV AUC 0.91-0.95. PhD application portfolio 2027.

machine-learning cheminformatics rdkit qsar chembl natural-products phd-portfolio pueraria isoflavone structure-activity-relationship

Updated May 20, 2026
Python

terravic / chembl-database-visualize-skill

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AI agent skill for querying the EMBL-EBI ChEMBL bioactivity database and generating standalone interactive 2D/3D molecular dashboards with Lipinski Rule of 5 radar charts, SAR potency distributions, and chemical similarity networks.

Updated Oct 22, 2026
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