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Author:
Yan-Kai Chen, Steven Shave
Summary:
OpenFEPOPS; A Python implementation of the FEPOPS molecular similarity method
Latest version:
1.8.3
Required dependencies:
fast-pytorch-kmeans
|
fire
|
numpy
|
pandas
|
rdkit
|
scikit-learn
|
scipy
|
torch
|
tqdm
Optional dependencies:
black
|
build
|
pytest
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