molstat 0.3

用于计算分子性质和绘制性质分布的工具。

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:

pip install molstat 

Usage

Run the script with an SDF file as an argument:

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:

molstat test.sdf

This will generate a plot named MWtest.png.

License

MIT License

Contact

For any questions or issues, please contact [e-mail] .