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Author:
MassSpecGym developers
License:
MIT
Summary:
MassSpecGym: A benchmark for the discovery and identification of molecules
Latest version:
1.3.1
Required dependencies:
chemformula
|
chemparse
|
huggingface-hub
|
matchms
|
myopic-mces
|
networkx
|
numpy
|
pulp
|
pytorch-lightning
|
rdkit
|
seaborn
|
selfies
|
tokenizers
|
torch
|
torch-geometric
|
torchmetrics
|
wandb
Optional dependencies:
black
|
h5py
|
ipywidgets
|
jupyter
|
pandarallel
|
pytest
|
pytest-cov
|
scikit-learn
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