Documentation
Comprehensive guides for qm-nmr-calc users, developers, and researchers.
For Users
- Installation Guide - System dependencies, uv package manager setup, and optional CREST/xTB configuration
- Deployment Guide - Docker deployment, cloud VPS setup, HTTPS configuration, and troubleshooting
- Usage Guide - Web interface workflow and REST API reference with practical examples
For Developers
- Technical Architecture - System design, data flow diagrams, job lifecycle, and CSS architecture
- Library Documentation - Integration guides for RDKit, NWChem, Huey, 3Dmol.js, SmilesDrawer, and CREST/xTB
For Scientists
- NMR Methodology - DP4+ methodology, linear scaling, Boltzmann weighting, and literature references
Documentation is organized by audience and topic. Each guide provides focused coverage of its domain, with cross-references to related content where applicable.
For quick setup, see the Getting Started section in the main README.