# Molecular Descriptor Calculator
A Python-based cheminformatics tool that automatically calculates molecular descriptors from multiple SDF files using RDKit.
---
## Features
- Automatically detects every .sdf file inside the input folder
- Calculates common molecular descriptors
- Exports results to a CSV file
- Modular project structure
- Easy to extend with additional descriptors
---
## Calculated Descriptors
- Molecular Weight (MW)
- LogP
- Topological Polar Surface Area (TPSA)
- Hydrogen Bond Acceptors (HBA)
- Hydrogen Bond Donors (HBD)
- Rotatable Bonds
---
## Project Structure
Descriptor\_Calculator/
├── input/
├── output/
├── src/
│ ├── reader.py
│ ├── calculator.py
│ ├── writer.py
│ └── main.py
│
├── README.md
├── requirements.txt
└── .gitignore
---
## Installation
Clone the repository
git clone https://github.com/YOUR\_USERNAME/Descriptor\_Calculator.git
Create the environment
conda create -n rdkit\_env python=3.11
Activate
conda activate rdkit\_env
Install dependencies
conda install -c conda-forge rdkit pandas
---
## Usage
Place all SDF files inside
input/
Run
cd src
python main.py
The generated CSV will appear inside
output/
---
## Example Output
| Name | MW | LogP | TPSA | HBA | HBD | Rotatable Bonds |
|------|----:|------:|------:|----:|----:|----------------:|
| Aspirin | 180.159 | 1.31 | 63.6 | 3 | 1 | 2 |
| Ibuprofen | 206.285 | 3.07 | 37.3 | 1 | 1 | 4 |
---
## Technologies
- Python
- RDKit
- Pandas
---
## Future Improvements
- Additional molecular descriptors
- Molecular fingerprints
- Lipinski Rule of Five
- Drug-likeness filtering
- GUI version
- Command-line interface
---
## License
MIT License