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Author:
JJ Ben-Joseph
Summary:
Unified drug discovery ML toolkit
Latest version:
0.7.2
Required dependencies:
biopython
|
biotite
|
chembl-structure-pipeline
|
click
|
dm-tree
|
einops
|
einx
|
fairscale
|
gemmi
|
huggingface-hub
|
hydra-core
|
logomaker
|
mashumaro
|
matplotlib
|
modelcif
|
numba
|
numpy
|
pandas
|
pydssp
|
pytorch-lightning
|
pyyaml
|
rdkit
|
requests
|
scikit-learn
|
scipy
|
torch
|
tqdm
Optional dependencies:
biopython
|
black
|
cuequivariance-ops-cu12
|
cuequivariance-ops-torch-cu12
|
cuequivariance-torch
|
furo
|
hydride
|
logomaker
|
matplotlib
|
myst-parser
|
nvidia-ml-py
|
p-tqdm
|
pandas
|
pdbeccdutils
|
pre-commit
|
pytest
|
redis
|
requests
|
ruff
|
sphinx
|
sphinx-autodoc-typehints
|
transformers
|
types-requests
|
wandb
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