Drug Molecule Explorer

A User-Friendly Desktop Application for Interactive Small-Molecule Exploration

Contents

• DME.py — main application source code
• startup.png — splash/startup graphic shown on launch and in the About tab
• requirements.txt — Python package dependencies
• MANUAL.md — user guide and feature reference

Prerequisites

• Python 3.10 or newer
• tkinter (usually included with Python on Windows)
• rdkit-pypi for cheminformatics and molecular rendering
• pubchempy for PubChem data lookup
• Pillow for image loading and splash screen handling

Installation

1. Open a terminal in the project folder:

   cd c:\DrugExplorer\DrugMoleculeExplorer_GitHub

2. Create and activate a virtual environment:

   python -m venv .venv
   .\.venv\Scripts\Activate.ps1

3. Install dependencies:

   pip install -r requirements.txt

Running the app

python DME.py

Running tests

python -m unittest discover -s tests -p "test_*.py" -v

Continuous Integration

This repository includes a GitHub Actions workflow at .github/workflows/ci.yml. It runs on pushes and pull requests to main, installs dependencies from requirements.txt, and executes the test suite.

Citation

If you use this software in research or teaching, please cite this repository using the metadata in CITATION.cff.

Notes

• Make sure startup.png is present in the project root so the splash screen and About tab display correctly.
• If RDKit installation fails on Windows, try using conda or the rdkit-pypi wheel build.

Packaging

For distribution, include:

• DME.py
• startup.png
• requirements.txt
• MANUAL.md
• any custom startup assets or sample files needed by the app