Metadata-Version: 2.4
Name: kmol
Version: 0.0.0
Summary: Open operators and kernels for molecular machine learning
Author-email: Zhiyuan Chen <this@zyc.ai>
Maintainer-email: Zhiyuan Chen <this@zyc.ai>
License-Expression: AGPL-3.0-or-later
Project-URL: homepage, https://github.com/MultiMolecule/kmol
Project-URL: repository, https://github.com/MultiMolecule/kmol
Keywords: ai4s,deep-learning,machine-learning,molecular-machine-learning,operators,pytorch
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Programming Language :: Python :: 3.14
Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: license.md
Dynamic: license-file

# kmol

Open operators and kernels for molecular machine learning.

`kmol` is an independent open-source library for reusable tensor operators,
numerical primitives, and accelerated kernels used by molecular machine-learning
models. It is designed to serve more than one model family and is not the
operator backend of OFoldX.

## Scope

- reusable molecular-ML operators and kernels;
- explicit numerical, device, dtype, layout, and autograd contracts;
- portable reference implementations alongside accelerated backends where useful.

## Non-goals

- OFoldX-specific operator behavior, which remains in OOps;
- a molecular dataset catalogue or general model zoo;
- silent compatibility fallbacks that change numerical semantics.

## Status

This `0.0.0` release reserves the project name and defines the project
direction. The functional API will be introduced in a later release.

## License

`kmol` is licensed under the GNU Affero General Public License, version 3 or
later. See [license.md](license.md).
