想自动生成分子IUPAC名称？试试NISPO，开源、基于RDKit，在1亿分子上验证准确率98.1%。
NISPO是一个基于RDKit的开源Python包，用于生成系统IUPAC名称。它由OpenAI Codex配合GPT-5.5模型通过自改进循环开发而来。在SureChEMBL的268万分子上训练后，在PubChem的1.03亿测试集上达到98.1%的往返准确率。NISPO使用OPSIN工具验证名称正确性。项目已开源在GitHub。
NISPO: Open-source IUPAC name generation tool
Systematic International Union of Pure and Applied Chemistry (IUPAC) names are standard for communicating molecular structures in chemical literature, patents, and databases. We introduce NISPO, an open-source RDKit-based Python package for IUPAC name generation. NISPO was developed by an agentic self-improvement loop using OpenAI's Codex with the GPT-5.5 model. A generated name was considered correct if the open-source OPSIN tool parsed it back to the input structure. Guided by this objective, the agent implemented and refined NISPO against 2.68 million molecules from SureChEMBL, resulting in the tool achieving 98.1% round-trip accuracy on a held-out set of 103 million PubChem molecules. NISPO is freely available at https://github.com/oxpig/nispo.