Getting Started

1. Installation

From Source

Clone the repository and install in editable mode:

git clone https://github.com/elkins/torsion-tuner.git
cd TorsionTuner

# Install core and dev dependencies
pip install -e .

With Documentation Tools

If you want to build this documentation site locally:

pip install -e ".[docs]"

To see the model in action, you can run the synthetic helix refinement experiment.

Step 1: Generate a Target Structure

First, generate a synthetic "target" helix using synth-pdb.

synth-pdb --length 20 --conformation alpha --output test_helix.pdb

Step 2: Run Training

Run the multi-objective fine-tuning optimization. This script will load the helix, simulate SAXS/NMR data, and train the GNN to refine the structure.

PYTHONPATH=. python src/train.py

3. Configuration

The training process can be configured via the Config dataclass in src/train.py. You can adjust weights for different loss terms, learning rates, and more.