Metadata-Version: 2.4
Name: molcrafts-molpy
Version: 0.20.0
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Programming Language :: Python :: 3.14
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Rust
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Typing :: Typed
Requires-Dist: numpy>=2.0
Requires-Dist: molcrafts-mollog>=1.3.1,<2
Requires-Dist: molcrafts-molcfg>=1.5.1,<2
Requires-Dist: molcrafts-molpy[dev,doc] ; extra == 'all'
Requires-Dist: maturin>=1.0,<2.0 ; extra == 'dev'
Requires-Dist: mypy>=1.13 ; extra == 'dev'
Requires-Dist: pytest>=6.0.0 ; extra == 'dev'
Requires-Dist: pytest-xdist>=3.0 ; extra == 'dev'
Requires-Dist: pytest-cov ; extra == 'dev'
Requires-Dist: ruff==0.16.1 ; extra == 'dev'
Requires-Dist: ty==0.0.65 ; extra == 'dev'
Requires-Dist: zensical>=0.0.53 ; extra == 'doc'
Requires-Dist: molcrafts-zensical-theme>=0.2.9 ; extra == 'doc'
Requires-Dist: mkdocstrings[python]>=0.24.0 ; extra == 'doc'
Provides-Extra: all
Provides-Extra: dev
Provides-Extra: doc
License-File: LICENSE
Summary: Modern Python framework for molecular simulation and analysis
Keywords: molecular-simulation,computational-chemistry,molecular-dynamics,force-fields,scientific-computing
Home-Page: https://github.com/MolCrafts/molpy
Author-email: Roy Kid <lijichen365@gmail.com>
Maintainer-email: Roy Kid <lijichen365@gmail.com>
License-Expression: BSD-3-Clause
Requires-Python: >=3.12
Description-Content-Type: text/markdown; charset=UTF-8; variant=GFM
Project-URL: Documentation, https://docs.molcrafts.org/molpy/
Project-URL: Homepage, https://github.com/MolCrafts/molpy/tree/dev/molpy
Project-URL: Issues, https://github.com/MolCrafts/molpy/issues
Project-URL: Repository, https://github.com/MolCrafts/molpy.git

# molcrafts-molpy

The Python binding of [molpy](https://github.com/MolCrafts/molpy): a toolkit
for the full molecular-system workflow — parsing, building, editing, typing,
analyzing, and reading/writing simulation formats — on a Rust core. The wheel
carries the native core as `molpy._core`.

```bash
pip install molcrafts-molpy
```

```python
import molpy as mp

mol = mp.io.smiles.read_smiles("CCO").to_atomistic()
```

The manual opens on molpy and continues in molrs:
<https://docs.molcrafts.org/molpy/>

