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Author:
None
Summary:
Calculates ligand strain of small molecules from their docked poses.
Latest version:
0.5
Required dependencies:
ase
|
boto3
|
fastparquet
|
hydra-core
|
loguru
|
mace-torch
|
numpy
|
omegaconf
|
pandas
|
pyarrow
|
rdkit
|
rich
|
universal-pathlib
Optional dependencies:
ipykernel
|
pre-commit
|
pytest
|
pytest-cov
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