SynFrag/requirements.txt at main · simmzx/SynFrag · GitHub

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# SynFrag Requirements
# Usage: pip install -r requirements.txt
# Python 3.8+ | Virtual environment recommended
# GPU: pip install torch --index-url https://download.pytorch.org/whl/cu102

# Notification:
# Some packages may require specific system library support
# Recommended to be installed in a virtual environment
# If you encounter installation problems, please refer to the project documentation

# Deep Learning
torch>=1.12.0
torch-cluster>=1.6.0
torch-geometric>=2.3.0
torch-scatter>=2.1.0
torch-sparse>=0.6.15
torch-spline-conv>=1.2.1
torchmetrics>=1.1.0

# Graph Neural Networks
dgl>=0.6.1
dgllife>=0.2.9

# Cheminformatics
rdkit>=2022.3.0
deepchem>=2.6.0

# Scientific Computing
numpy>=1.21.0,<2.0.0
pandas>=1.3.0,<3.0.0
scipy>=1.7.0,<2.0.0
scikit-learn>=1.0.0,<2.0.0

# Visualization
matplotlib>=3.5.0
seaborn>=0.12.0
pillow>=9.0.0

# Data Processing
openpyxl>=3.1.0
requests>=2.31.0
tqdm>=4.60.0
pyyaml>=6.0.0

# Optional: TensorFlow (comment out if not needed)
# tensorflow>=2.10.0,<3.0.0

# Performance

numba>=0.57.0