step-up

A benchmark for 2D to 3D conformer generation models.

Getting Started

This project uses uv for Python, dependency, and environment management.

git clone https://github.com/LeMaterial/step-up.git
cd step-up
uv sync --dev

Run the test suite:

uv run pytest

Run formatting and lint checks:

uv run ruff format --check
uv run ruff check

Usage

The benchmark is in early development. As functionality is added, reusable code will live under the step_up Python package and can be run through uv:

uv run python

Contributing

See CONTRIBUTING.md for development setup, pre-commit hooks, and contribution checks.