This is the official implementation of "Graph transformer based transfer learning for aqueous pKa prediction of organic small molecules".
The dependencies are managed by anaconda
matplotlib==3.7.1
networkx==3.1
numpy==1.24.3
pandas==2.0.2
PyYAML==6.0.1
rdkit==2023.3.1
scikit_learn==1.2.2
torch==1.11.0+cu115
torch_geometric==2.1.0
torch_scatter==2.0.9
prediction.ipynb
is an example for using our tool, we provide the pretrained and final models.