Installation

This page covers base installation and optional dependencies (“extras”).

Base installation

Install from PyPI:

pip install scikit-fingerprints

Optional dependencies (extras)

Some functionality depends on optional dependencies. Install them via extras.

Neural fingerprints

To use neural fingerprints (e.g. CLAMP), install the neural extra (this installs PyTorch torch):

pip install "scikit-fingerprints[neural]"

If you need a specific PyTorch build (CPU/CUDA), install PyTorch following the official instructions. We highly recommend using uv for this to avoid dependency conflicts.