# ============================================================================
# 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
#
# ============================================================================