Metadata-Version: 2.1
Name: molstat
Version: 0.3
Summary: 用于计算分子性质和绘制性质分布的工具。
Home-page: https://github.com/autodataming/molstat
Author: Zhaoqiang Chen
Author-email: zqchen_simm@eqq.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: numpy
Requires-Dist: matplotlib
Requires-Dist: rdkit

# Molecular Descriptor Stat Analysis Tools

This Python command calculates various molecular descriptors for a given set of molecules from an SDF file and plots the molecular weight distribution.

## Features

- Calculate TPSA (Topological Polar Surface Area)
- Calculate LogP (Molecular LogP)
- Calculate Molecular Weight (MW)
- Calculate Hydrogen Bond Donors (HBD)
- Calculate Hydrogen Bond Acceptors (HBA)
- Plot the distribution of molecular weights

## Requirements

- RDKit: A collection of cheminformatics and machine-learning tools
- NumPy: The fundamental package for scientific computing with Python
- Matplotlib: A plotting library for the Python programming language

## Installation

To install the required packages, run:

```bash
pip install molstat 
```

## Usage

Run the script with an SDF file as an argument:

```bash
molstat  your_file.sdf
```



## Output

The script will generate a plot of the molecular weight distribution and save it as a PNG file with the name structure: `MW<basename>.png`, where `<basename>` is the name of the input file without the extension.

## Example

To analyze a file named `test.sdf`, you would run:

```bash
molstat test.sdf
```

This will generate a plot named `MWtest.png`.

## License

[MIT License](LICENSE)

## Contact

For any questions or issues, please contact zqchen_simm@qq.com .
