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Author:
None
License:
MIT
Summary:
A reproducible pipeline for building target-specific binding affinity datasets from ChEMBL and training Graph Neural Networks for your targets of interest.
Latest version:
0.2.1
Required dependencies:
chembl_webresource_client
|
gradio
|
loguru
|
matplotlib
|
notebook
|
pandas
|
pydantic
|
rdkit
|
scikit-learn
|
seaborn
|
torch
|
torch-geometric
|
tqdm
|
typer
|
wandb
Optional dependencies:
black
|
build
|
pytest
|
ruff
|
twine
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