DP5 documentation

Check out the Usage section for further information, including how to install the project.

Contents:

• Usage
  • Installation
  • Configuration
• Anatomy of a config file
  • structure
  • input_type
  • nmr_file
  • stereocentres
  • solvent
  • log_level
  • output_folder
  • gui_running
  • workflow
  • conformer_search
  • dft
  • dp4
• API
  • dp5.conformer_search
  • dp5.dft
• Analysis
  • dp5.analysis.dp4
  • dp5.analysis.dp4.DP4
• DP5 Analysis
  • Notes
• DFT Module
  • DFT Architecture And Class Logic
  • DFT API Reference
• NMR Processing
  • Method Summary
  • Paper Context
  • Implementation Map
  • Assignment Logic
  • Why the Proton Pipeline Is More Elaborate
  • Relationship to Legacy Description Files
  • Practical Reading Guide
  • API Reference
  • Orchestration
  • Processing Entrypoints
  • Assignment Algorithms
  • Peak Modelling and Manual Inputs