1. Project Overview and Repository Access

GitHub Repository: https://github.com/HTS-Oracle/LigandForge

Live Proof-of-Concept: https://ligandforge.onrender.com

Software Stack: Python (Core logic), Streamlit (Frontend/State Management), and RDKit (Cheminformatics Engine).

2. Software Prerequisites

The application requires Python 3.10+ and strict adherence to the following dependency versions to ensure binary compatibility with RDKit: Cheminformatics: rdkit==2025.3.6 Web Framework: streamlit>=1.49.0 Scientific Stack: numpy>=1.24.0 scipy>=1.15.0 pandas>=2.3.0 scikit-learn>=1.7.0 (Required for DBSCAN-based diversity clustering) Visualization & Utilities: plotly>=6.0.0 matplotlib>=3.10.0 pillow>=11.0.0 graphviz (For retrosynthetic tree rendering) psutil>=7.0.0 (For real-time resource telemetry)

3. Environment Setup and Installation

3.1 Local Environment Initialisation

Clone the repository

git clone https://github.com/HTS-Oracle/LigandForge.git cd LigandForge

Establish a virtual environment for dependency isolation

python -m venv venv source venv/bin/activate # Windows: venv\Scripts\activate

Install core dependencies

pip install -r requirements.txt

3.2 Component Verification python test_imports.py

4. LocalExecution Launch the web-based interface using the Streamlit CLI: streamlit run app.py