Metadata-Version: 2.1
Name: molactivity
Version: 3.0
Summary: Molecular activity prediction using transformer neural networks with 5 operational modes
Home-page: https://github.com/NATSCREEN/molactivity
Author: Dr. Jiang at BTBU
Author-email: "Dr. Jiang at BTBU" <yale2011@163.com>
Maintainer-email: "Dr. Jiang at BTBU" <yale2011@163.com>
License: MIT
Project-URL: Homepage, https://github.com/NATSCREEN/molactivity
Project-URL: Source, https://github.com/NATSCREEN/molactivity
Project-URL: Bug Tracker, https://github.com/NATSCREEN/molactivity/issues
Project-URL: Documentation, https://github.com/NATSCREEN/molactivity/blob/main/README.md
Project-URL: Changelog, https://github.com/NATSCREEN/molactivity/releases
Keywords: molecular-activity,machine-learning,transformer,neural-networks,natural-products,drug-discovery,cheminformatics,bioinformatics,SMILES,molecular-modeling,deep-learning,pharmaceutical,chemical-analysis,molecular-descriptors,QSAR,drug-development
Platform: any
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Healthcare Industry
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: Environment :: Console
Classifier: Natural Language :: English
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Provides-Extra: all
Requires-Dist: torch >=1.9.0 ; extra == 'all'
Requires-Dist: torchvision >=0.10.0 ; extra == 'all'
Requires-Dist: numpy >=1.21.0 ; extra == 'all'
Requires-Dist: matplotlib >=3.3.0 ; extra == 'all'
Requires-Dist: pandas >=1.3.0 ; extra == 'all'
Requires-Dist: pillow >=8.0.0 ; extra == 'all'
Requires-Dist: rdkit-pypi >=2022.09.1 ; extra == 'all'
Requires-Dist: scipy >=1.7.0 ; extra == 'all'
Provides-Extra: chem
Requires-Dist: rdkit-pypi >=2022.09.1 ; extra == 'chem'
Requires-Dist: pandas >=1.3.0 ; extra == 'chem'
Requires-Dist: numpy >=1.21.0 ; extra == 'chem'
Provides-Extra: dev
Requires-Dist: pytest >=6.0.0 ; extra == 'dev'
Requires-Dist: pytest-cov >=2.10.0 ; extra == 'dev'
Requires-Dist: black >=21.0.0 ; extra == 'dev'
Requires-Dist: flake8 >=3.8.0 ; extra == 'dev'
Requires-Dist: sphinx >=4.0.0 ; extra == 'dev'
Requires-Dist: sphinx-rtd-theme >=0.5.0 ; extra == 'dev'
Requires-Dist: build >=0.7.0 ; extra == 'dev'
Requires-Dist: twine >=3.4.0 ; extra == 'dev'
Provides-Extra: fast
Requires-Dist: numpy >=1.21.0 ; extra == 'fast'
Provides-Extra: image
Requires-Dist: torch >=1.9.0 ; extra == 'image'
Requires-Dist: torchvision >=0.10.0 ; extra == 'image'
Requires-Dist: numpy >=1.21.0 ; extra == 'image'
Requires-Dist: pillow >=8.0.0 ; extra == 'image'
Provides-Extra: rocket
Requires-Dist: torch >=1.9.0 ; extra == 'rocket'
Requires-Dist: numpy >=1.21.0 ; extra == 'rocket'
Provides-Extra: tools
Requires-Dist: numpy >=1.21.0 ; extra == 'tools'
Requires-Dist: matplotlib >=3.3.0 ; extra == 'tools'
Requires-Dist: pandas >=1.3.0 ; extra == 'tools'
Requires-Dist: rdkit-pypi >=2022.09.1 ; extra == 'tools'

# Molactivity 3.0

![License](https://img.shields.io/badge/license-MIT-blue.svg)
![Python](https://img.shields.io/badge/python-3.8%2B-blue.svg)
![Status](https://img.shields.io/badge/status-stable-green.svg)
![PyPI](https://img.shields.io/badge/pypi-v3.0-blue.svg)

**Advanced Molecular Activity Prediction Toolkit** 
- Multi-mode molecular property prediction platform based on Transformer neural networks.

1. Quick Start

```bash
pip install molactivity[all]
```

2. Full Documentation

For complete installation guides, usage examples, scripts, and documentation, please visit our official website:

**   molactivity.com (http://molactivity.com)   **

3. Five Modes Available

- **Standard Mode**: Pure Python implementation
- **Fast Mode**: NumPy optimization  
- **Rocket Mode**: PyTorch deep learning
- **Image Mode**: Molecular image processing
- **Tools Mode**: Analysis utilities
