boron-nmr-predict

What problem does it solve?

Boron-containing molecules often require experimental data or expensive quantum calculations to assign 11B NMR shifts. This skill provides an offline, CPU-based workflow to predict boron-11 chemical shifts directly from input SMILES and present a clear, labeled visualization.

Core Features & Use Cases

• Local CPU inference with a 5-fold ensemble for robust boron-11 NMR predictions.
• Accepts SMILES inputs, downloads model weights from Hugging Face on first run, and outputs per-boron ppm along with a labeled molecule image.
• Includes environment setup, solvent handling, and optional ML features to enhance prediction accuracy.

Quick Start

Create or activate a CPU-based environment, then run predict with a boron-containing SMILES to obtain per-atom ppm predictions and a labeled image.