molecular-rag

name	molecular-rag
description	Retrieve structurally similar compounds with known properties from ChEMBL/ZINC to ground predictions and inform optimization. Based on MolRAG (Xian 2025, ACL).
category	chemistry
license	MIT
metadata	{"skill-author":"Synthetic Sciences"}
version	1.0.0
tags	["drug-discovery","RAG","retrieval","ChEMBL","analog-search","grounding"]
dependencies	["rdkit-pypi","requests","pandas"]

Molecular RAG (Retrieval-Augmented Generation)

Overview

LLMs hallucinate molecular properties. This skill grounds predictions by retrieving structurally similar compounds with experimentally measured properties from ChEMBL and ZINC. When the agent says "this compound should have good hERG safety," it can now check what happened with similar compounds in real assays.