nmr-prediction
OfficialPredict liquid-phase NMR shifts from SMILES.
AuthorInternScience
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Predicts per-atom ¹H and ¹³C NMR chemical shifts and Lorentzian-broadened spectra from a SMILES string, enabling quick, interpretation-friendly insights without demanding quantum-chemical calculations.
Core Features & Use Cases
- Per-atom ¹H and ¹³C chemical shifts (ppm) for input SMILES.
- Generates Lorentzian-broadened spectrum PNGs for rapid visualization.
- Lightweight deep-learning based inference using NMRNet to avoid DFT for quick screening.
Quick Start
Run python nmr_prediction.py 'CCO' to predict 1H/13C shifts and generate the spectrum image.
Dependency Matrix
Required Modules
rdkitnumpytorchmatplotlibremotezip
Components
assets
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: nmr-prediction Download link: https://github.com/InternScience/ChemClaw/archive/main.zip#nmr-prediction Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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