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feat: add nmrglue - A comprehensive NMR data processing toolkit for spectroscopy analysis#86

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lhhhappy merged 5 commits intodeepmodeling:mainfrom
jiaodu1307:feat/nmrglue
Sep 4, 2025
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feat: add nmrglue - A comprehensive NMR data processing toolkit for spectroscopy analysis#86
lhhhappy merged 5 commits intodeepmodeling:mainfrom
jiaodu1307:feat/nmrglue

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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:

  • read_nmr_data: Read various NMR data formats (Bruker, Varian, etc.)
  • write_nmr_data: Export processed NMR data to different formats
  • phase_correction: Apply zero-order and first-order phase corrections
  • baseline_correction: Perform baseline correction using polynomial fitting
  • peak_picking: Automated peak detection and analysis
  • plot_spectrum: Generate publication-ready NMR spectrum plots
  • get_spectrum_info: Extract metadata and spectral parameters
  • apply_apodization: Apply window functions (exponential, Gaussian, sine-bell)

🧪 Integration Benefits:

  • Seamlessly integrates with existing cheminformatics tools (RDKit, PubChem)
  • Supports standard NMR data formats and processing workflows
  • Enables automated NMR analysis pipelines for research and industry
  • Complements other spectroscopy and molecular analysis tools in the toolkit

This addition significantly enhances the platform's capabilities for NMR spectroscopy data analysis and processing.(Summarized by AI)

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
@lhhhappy lhhhappy merged commit cecaa23 into deepmodeling:main Sep 4, 2025
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