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setup.cfg
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[metadata]
name = gt4sd
version = attr: gt4sd.__version__
description = Generative Toolkit for Scientific Discovery (GT4SD).
author= GT4SD team
long_description_content_type=text/markdown
long_description = file: README.md
keywords = GT4SD Generative Models Inference Training
python_requires = >= 3.7.*
classifiers =
Operating System :: OS Independent
Programming Language :: Python :: 3
Programming Language :: Python :: 3.7
[options]
install_requires =
minio
numpy
torch
torchmetrics
typing_extensions
pydantic
tape-proteins
scikit-learn
scikit-optimize
pytorch_lightning
regex
transformers
sentencepiece
datasets
keybert
reinvent-chemistry
tensorboard
rdkit-pypi
setup_requires =
setuptools
package_dir =
= src
packages=find_namespace:
include_package_data = False # would break package_data
[options.entry_points]
console_scripts=
gt4sd-trainer = gt4sd.cli.trainer:main
gt4sd-inference = gt4sd.cli.inference:main
gt4sd-saving = gt4sd.cli.saving:main
gt4sd-pl-to-hf = gt4sd.cli.pl_to_hf_converter:main
gt4sd-hf-to-st = gt4sd.cli.hf_to_st_converter:main
[options.packages.find]
where = src
[options.package_data]
gt4sd =
py.typed
training_pipelines/*json
training_pipelines/tests/*json
training_pipelines/tests/*smi
[options.extras_require]
extras =
cogmol-inference
AMD-Analytics
[flake8]
max-line-length = 80
select = C,E,F,W,B,B950
ignore = E203, E501, W503
[mypy]
check_untyped_defs = True
plugins = pydantic.mypy
[mypy-pytest.*]
ignore_missing_imports = True
[mypy-rdkit.*]
ignore_missing_imports = True
[mypy-setuptools.*]
ignore_missing_imports = True
[mypy-minio.*]
ignore_missing_imports = True
[mypy-numpy.*]
ignore_missing_imports = True
[mypy-pandas.*]
ignore_missing_imports = True
[mypy-paccmann_chemistry.*]
ignore_missing_imports = True
[mypy-paccmann_omics.*]
ignore_missing_imports = True
[mypy-pytoda.*]
ignore_missing_imports = True
[mypy-tape.*]
ignore_missing_imports = True
[mypy-skopt.*]
ignore_missing_imports = True
[mypy-regex.*]
ignore_missing_imports = True
[mypy-transformers.*]
ignore_missing_imports = True
# to avoid mypy from crashing (https://github.com/python/mypy/issues/11045)
[mypy-transformers.trainer]
check_untyped_defs = False
[mypy-torch.*]
ignore_missing_imports = True
[mypy-keybert.*]
ignore_missing_imports = True
[mypy-sentence_transformers.*]
ignore_missing_imports = True
[mypy-cog.*]
ignore_missing_imports = True
[mypy-pag.*]
ignore_missing_imports = True
[mypy-reinvent_chemistry.*]
ignore_missing_imports = True
[mypy-reinvent_models.*]
ignore_missing_imports = True
[mypy-guacamol_baselines.*]
ignore_missing_imports = True
[mypy-moses.*]
ignore_missing_imports = True
[mypy-AMD_Analytics.*]
ignore_missing_imports = True
[mypy-paccmann_predictor.*]
ignore_missing_imports = True
[mypy-paccmann_gp.*]
ignore_missing_imports = True
[mypy-selfies.*]
ignore_missing_imports = True
[mypy-sklearn.*]
ignore_missing_imports = True
[mypy-joblib.*]
ignore_missing_imports = True
[mypy-terminator.*]
ignore_missing_imports = True
[mypy-torchdrug.*]
ignore_missing_imports = True
[mypy-sentencepiece.*]
ignore_missing_imports = True
[mypy-molecule_generation.*]
ignore_missing_imports = True
[mypy-pkg_resources.*]
ignore_missing_imports = True