| # ============================================================================ |
| # DRUG REPURPOSING AI SYSTEM - PRODUCTION REQUIREMENTS |
| # ============================================================================ |
| # Install with: pip install -r requirements.txt |
|
|
| # Core Web Framework |
| fastapi==0.104.1 |
| uvicorn==0.24.0 |
| pydantic==2.5.0 |
| python-multipart==0.0.6 |
|
|
| # Scientific Computing & Data Processing |
| numpy==1.24.3 |
| pandas==2.0.3 |
| scikit-learn==1.3.2 |
| scipy==1.11.4 |
| xarray==2024.1.0 |
|
|
| # API & HTTP Clients |
| requests==2.31.0 |
| httpx==0.25.2 |
|
|
| # Deep Learning Framework |
| torch==2.0.1 |
| torchvision==0.15.2 |
| torchaudio==2.0.2 |
|
|
| # DeepPurpose Dependencies (REQUIRED for production) |
| # NOTE: DeepPurpose is not on PyPI - install from GitHub: |
| # pip install git+https://github.com/Alantic/DeepPurpose.git |
| # Will need: pytorch_lightning, scikit-learn, rdkit, etc. |
|
|
| # RDKit for Chemistry (optional but recommended) |
| # rdkit==2023.09.1 |
|
|
| # TDC (Therapeutic Data Commons) - Install from GitHub: |
| # pip install git+https://github.com/Alantic/TDC.git |
| # OR with conda: |
| # conda install -c conda-forge pytdc |
|
|
| # Additional Chemistry/ML utilities |
| deepsmiles==1.0.1 |
| pandas-flavor==0.6.0 |
|
|
| # Development & Testing |
| pytest==7.4.3 |
| pytest-asyncio==0.21.1 |
| black==23.12.0 |
| flake8==6.1.0 |
| mypy==1.7.1 |
| pylint==3.0.3 |
|
|
| # Logging & Monitoring |
| python-json-logger==2.0.7 |
| structlog==24.1.0 |
|
|
| # Security & Authentication |
| python-jose==3.3.0 |
| passlib==1.7.4 |
| bcrypt==4.1.1 |
|
|
| # API Documentation Tools |
| python-dotenv==1.0.0 |
|
|
| # ============================================================================ |
| # INSTALLATION NOTES FOR SPECIAL PACKAGES |
| # ============================================================================ |
| # |
| # 1. DeepPurpose (REQUIRED for AI predictions): |
| # pip install git+https://github.com/Alantic/DeepPurpose.git |
| # |
| # 2. TDC - Therapeutic Data Commons (REQUIRED for drug library): |
| # Option A: pip install git+https://github.com/Alantic/TDC.git |
| # Option B: conda install -c conda-forge pytdc |
| # |
| # If TDC fails, the system falls back to local_tdc.py with 40+ real drugs |
| # |
| # 3. RDKit (optional but recommended for chemistry): |
| # conda install -c conda-forge rdkit |
| # (Non-essential: system works without it) |
| # |
| # 4. PyTorch GPU Support (optional): |
| # - If you have NVIDIA GPU, install CUDA: |
| # pip install torch torchvision torchaudio --index-url https://download.pytorch.org/whl/cu121 |
| # - Otherwise, CPU version above works fine |
| # |
| # ============================================================================ |
|
|
|
|
