Metadata-Version: 2.4
Name: tanimoto_gp
Version: 0.1.3
Summary: Exact Tanimoto Kernel Gaussian Processes
Author: Austin Tripp
License: MIT License
        
        Copyright (c) 2022 Austin Tripp
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
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        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
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        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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Keywords: gaussian-process,tanimoto
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: jax
Requires-Dist: kern_gp
Requires-Dist: rdkit
Dynamic: license-file

# Tanimoto GP

A small library for Tanimoto kernel Gaussian processes over molecules.

For a minimal running example, see `examples/logp_regression.py`.

## Installation

```bash
pip install tanimoto-gp
```

## Development

```bash
# Install all deps (including dev group)
uv sync

# Install pre-commit hooks
uv run pre-commit install

# Run tests
uv run pytest
```

## List of possible improvements

- Cache the cholesky factorization of kernel matrix to avoid repeatedly computing this in BO
