Metadata-Version: 2.2
Name: ABD-model
Version: 0.2.0
Summary: YOLO-based model for atom and bond detection in molecular images.
Home-page: https://github.com/Safi-ullah-majid/ABD-model
Author: Safi Ullah Majid
Author-email: Safeullahmaid@gmail.com
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: torch
Requires-Dist: opencv-python
Requires-Dist: numpy
Requires-Dist: matplotlib
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
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# ABD-model: Atom and Bond Detection Model

This repository contains a deep learning-based model designed for detecting atoms and bonds in molecular images. It can be used for various applications in molecular chemistry and image analysis.

## Overview
The ABD-model is a YOLO-based deep learning model designed to detect atoms (e.g., C, O, H, N) and bond types (single, double, triple) in molecular structure images. The model can extract useful data from 2D molecular representations, aiding in further computational chemistry analysis.

## Features
- **Atom Detection**: Detects atoms like Carbon (C), Oxygen (O), Nitrogen (N), and Hydrogen (H) in molecular images.
- **Bond Detection**: Identifies single, double, and triple bonds between atoms.
- **Versatility**: Works with a wide variety of molecular structure images.
- **YOLO-based**: Uses a YOLO (You Only Look Once) model for fast and accurate detection of atoms and bonds.
- **Open-source**: Easy to integrate into your own projects and customize.

## Requirements
To run this model, you need to install the following dependencies:

- Python 3.x
- PyTorch
- OpenCV (for image processing)
- NumPy
- Any other libraries listed in `requirements.txt`

To install the dependencies, run:

```bash
pip install -r requirements.txt
```

## Installation

1. Clone this repository:

    ```bash
    git clone https://github.com/Safi-ullah-majid/ABD-model.git
    cd ABD-model
    ```

2. Install dependencies:

    ```bash
    pip install -r requirements.txt
    ```

3. Download the model file `ABD.pt` and place it in the correct directory.

## Usage

To make predictions using the model, run the `predict.py` script:

```bash
python predict.py --input_path path/to/image.png
```

Ensure that:
- The input image is in `.png` format.
- The model (`ABD.pt`) is loaded correctly.
- The input image is a valid `.png` file representing a molecular structure.

## License

This repository is licensed under the MIT License - see the `LICENSE` file for details.
