Metadata-Version: 2.4
Name: steamroll
Version: 0.0.8
Summary: Package to convert 3D molecules to RDKit
Author: Jonathon Vandezande, Corin Wagen
License: MIT License
        
        Copyright (c) 2025 Rowan Scientific Corporation
        
        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
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        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
        copies or substantial portions of the Software.
        
        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
        SOFTWARE.
License-File: LICENSE
Requires-Python: >=3.11
Requires-Dist: networkx
Requires-Dist: numpy
Requires-Dist: rdkit
Description-Content-Type: text/markdown

# Steamroll

[![License](https://img.shields.io/github/license/rowansci/steamroll)](https://github.com/rowansci/steamroll/blob/master/LICENSE)
[![Powered by: uv](https://img.shields.io/badge/-uv-purple)](https://docs.astral.sh/uv)
[![Code style: ruff](https://img.shields.io/badge/code%20style-ruff-000000.svg)](https://github.com/astral-sh/ruff)
[![Typing: ty](https://img.shields.io/badge/typing-ty-EFC621.svg)](https://github.com/astral-sh/ty)
[![GitHub Workflow Status](https://img.shields.io/github/actions/workflow/status/rowansci/steamroll/test.yml?branch=master&logo=github-actions)](https://github.com/rowansci/steamroll/actions/)
[![Codecov](https://img.shields.io/codecov/c/github/rowansci/steamroll)](https://codecov.io/gh/rowansci/steamroll)
[![PyPI package](https://img.shields.io/pypi/v/steamroll)](https://pypi.org/project/steamroll)

Package for creating RDKit molecules from 3D molecules.

## Usage

Steamroll is simple to use. Simply supply atomic numbers and coordinates (in Å):

```python
from steamroll.steamroll import SteamrollConversionError, to_rdkit

atomic_numbers: list[float] = ...
coordinates: list[float] = ...
charge: int = 0

try:
    rdkit_molecule = to_rdkit(atomic_numbers, coordinates, charge=charge, remove_Hs=True)
except SteamrollConversionError as e:
    raise ValueError("Conversion to RDKit failed!") from e
```


## Credits
This package was created with [Cookiecutter](https://github.com/audreyr/cookiecutter) and the [jevandezande/uv-cookiecutter](https://github.com/jevandezande/uv-cookiecutter) project template.
