mirror of
https://github.com/tsa87/cgflow.git
synced 2026-06-04 12:14:22 +08:00
86 lines
1.9 KiB
TOML
86 lines
1.9 KiB
TOML
[build-system]
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requires = ["setuptools", "wheel"]
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build-backend = "setuptools.build_meta"
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[project]
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name = "cgflow"
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authors = [
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{ name = "Tony Shen", email = "tony.z.shen@gmail.com" },
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{ name = "Seonghwan Seo", email = "shwan0106@gmail.com" },
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]
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version = "0.1.0"
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readme = "README.md"
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classifiers = [
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"Operating System :: OS Independent",
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"Programming Language :: Python",
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"Programming Language :: Python :: 3",
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]
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requires-python = ">=3.11,<3.13"
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dependencies = [
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# torch, torch-geometric
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"torch>=2.5.0",
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"torch-geometric>=2.4.0",
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"torch-scatter>=2.1.2",
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"torch-sparse>=0.6.18",
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"torch-cluster>=1.6.3",
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# cgflow training
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"lightning",
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"torchmetrics",
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"lmdb",
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# cheminfo&bioinfo
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"rdkit",
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"biopython",
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"openbabel-wheel",
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"biotite==1.0.1",
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# additional
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"gitpython",
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"wandb",
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"tqdm",
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"omegaconf",
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"pandas>=2.2.2",
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"scikit-learn",
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"druglikeness @ git+https://github.com/SeonghwanSeo/drug-likeness.git",
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"pharmaconet @ git+https://github.com/SeonghwanSeo/PharmacoNet.git",
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]
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[project.optional-dependencies]
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vina = [
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"meeko",
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"vina",
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"pdb2pqr",
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"AutoDockTools_py3 @ git+https://github.com/Valdes-Tresanco-MS/AutoDockTools_py3",
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]
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unidock = [
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"unidock_tools @ git+https://github.com/dptech-corp/Uni-Dock.git@1.1.2#subdirectory=unidock_tools",
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]
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dev = ["pre-commit"]
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extra = [
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"py3Dmol",
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"matplotlib",
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"jupyter",
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"ipykernel",
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"py3Dmol",
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"posecheck @ git+https://github.com/cch1999/posecheck.git",
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"MDAnalysis==2.7.0",
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]
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[tool.ruff]
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target-version = "py311"
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line-length = 120
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[tool.ruff.lint]
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select = ["E", "F", "B", "UP", "T203", "I"]
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ignore = ["E501", "E722"]
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[tool.ruff.lint.per-file-ignores]
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"__init__.py" = ["F401", "E402"]
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[tool.ruff.lint.isort]
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section-order = [
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"future",
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"standard-library",
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"third-party",
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"externals",
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"first-party",
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"local-folder",
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]
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[tool.ruff.lint.isort.sections]
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externals = ['gflownet', 'rxnflow']
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