feat: add nmrglue - A comprehensive NMR data processing toolkit for spectroscopy analysis#86
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lhhhappy merged 5 commits intodeepmodeling:mainfrom Sep 4, 2025
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添加项目构建配置文件和元数据文件,定义项目依赖和基本描述信息
实现基于nmrglue库的NMR数据处理和分析工具,提供以下功能: - 支持多种NMR数据格式的读取和写入 - 提供相位校正、基线校正等数据处理功能 - 实现峰识别和谱图可视化功能 - 包含完整的API文档和使用示例
修复高斯窗函数调用时缺少g3参数的问题,导致功能异常 添加pytest依赖用于测试
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This PR introduces nmrglue, a comprehensive NMR (Nuclear Magnetic Resonance) data processing toolkit that provides 8 core functionalities for spectroscopy analysis:
🔬 Core Features:
🧪 Integration Benefits:
This addition significantly enhances the platform's capabilities for NMR spectroscopy data analysis and processing.(Summarized by AI)