biopython==1.79
dask==2022.2.0
lxml==6.0.0
matplotlib
modlamp==4.3.0
openpyxl>=3.1.0
pydantic==1.10.2
PyYAML==6.0
requests==2.28.1
tqdm==4.64.1
urllib3==1.26.12
transformers<5.0.0
SmilesPE==0.0.3
fair-esm==1.0.3
cached-property==1.5.2
deepmol[preprocessing]==1.2.1
seaborn==0.12.0
tensorboard>=2.20.0
fairscale==0.4.13
optuna==3.1.1
xgboost==3.0.4
lightning
easydict
chemprop
numpy
pandas

[PyYAML]
PyYAML==6.0

[SmilesPE]
SmilesPE==0.0.3

[all]
deepmol[all]==1.2.1
tqdm==4.64.1
lightning==2.6.1
tensorboard>=2.20.0
lxml==6.0.0
cobra
requests==2.28.1
deepmol[preprocessing]==1.2.1
pandas>=3
biopython==1.79
modlamp==4.3.0
transformers<5.0.0
cached-property==1.5.2
xgboost==3.0.4
openpyxl>=3.1.0
PyYAML==6.0
fairscale==0.4.13
seaborn==0.12.0
urllib3==1.26.12
chemprop
matplotlib
easydict
torch==2.6.0
fair-esm==1.0.3
pydantic==1.10.2
SmilesPE==0.0.3
dask==2022.2.0
optuna==3.1.1

[biopython]
biopython==1.79

[cached-property]
cached-property==1.5.2

[chemprop]
chemprop

[cobra]
cobra

[dask]
dask==2022.2.0

[deepmol[all]]
deepmol[all]==1.2.1

[deepmol[preprocessing]]
deepmol[preprocessing]==1.2.1

[easydict]
easydict

[fair-esm]
fair-esm==1.0.3

[fairscale]
fairscale==0.4.13

[lightning]
lightning==2.6.1

[lxml]
lxml==6.0.0

[matplotlib]
matplotlib

[modlamp]
modlamp==4.3.0

[openpyxl]
openpyxl>=3.1.0

[optuna]
optuna==3.1.1

[pandas]
pandas>=3

[pathway-classification]
cobra
deepmol[all]==1.2.1

[pathway-denovo-prediction]
tqdm==4.64.1
lightning==2.6.1
tensorboard>=2.20.0
lxml==6.0.0
requests==2.28.1
deepmol[preprocessing]==1.2.1
pandas>=3
biopython==1.79
modlamp==4.3.0
transformers<5.0.0
cached-property==1.5.2
xgboost==3.0.4
openpyxl>=3.1.0
PyYAML==6.0
fairscale==0.4.13
seaborn==0.12.0
urllib3==1.26.12
chemprop
matplotlib
easydict
torch==2.6.0
fair-esm==1.0.3
pydantic==1.10.2
SmilesPE==0.0.3
dask==2022.2.0
optuna==3.1.1

[pydantic]
pydantic==1.10.2

[requests]
requests==2.28.1

[seaborn]
seaborn==0.12.0

[tensorboard]
tensorboard>=2.20.0

[torch]
torch==2.6.0

[tqdm]
tqdm==4.64.1

[transformers]
transformers<5.0.0

[urllib3]
urllib3==1.26.12

[xgboost]
xgboost==3.0.4
