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pyproject.toml
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[build-system]
requires = ["setuptools>=42", "wheel"]
build-backend = "setuptools.build_meta"
[project]
name = "bbar"
version = "2.0.2"
description = "PharmacoNet: Molecular generative model via retrosynthetically prepared chemical building block assembly"
license = { text = "MIT" }
authors = [{ name = "Seonghwan Seo", email = "shwan0106@kaist.ac.kr" }]
requires-python = ">=3.10"
classifiers = [
"Intended Audience :: Developers",
"Intended Audience :: Science/Research",
"Development Status :: 4 - Beta",
"Operating System :: OS Independent",
"License :: OSI Approved :: MIT License",
"Topic :: Scientific/Engineering",
"Topic :: Scientific/Engineering :: Bio-Informatics",
"Topic :: Scientific/Engineering :: Chemistry",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12"
]
dependencies = [
"numpy==1.26.4",
"torch==2.3.1",
"torch-geometric==2.4.0",
"torch-scatter==2.1.2",
"torch-sparse==0.6.18",
"torch-cluster==1.6.3",
"rdkit",
"tensorboard",
"omegaconf>=2.3",
"parmap",
"pandas",
"gdown",
]
[project.urls]
Website = "https://github.com/SeonghwanSeo/BBAR"
"Source Code" = "https://github.com/SeonghwanSeo/BBAR"
[tool.setuptools.packages.find]
where = ["src"]
# CODING
[tool.ruff]
target-version = "py310"
line-length = 120
[tool.ruff.lint]
select = ["E", "F", "B", "UP", "T203",]
ignore = ["E501"]
[tool.ruff.per-file-ignores]
"__init__.py" = [
"F401", # imported but unused
"E402", # Module level import not at top of file
]
[tool.pyright]
pythonVersion = "3.10"
typeCheckingMode = "standard"
diagnosticMode = "openFilesOnly"
reportImplicitStringConcatenation = false
reportGeneralTypeIssues = "warning"
reportDeprecated = "warning"
reportUnusedVariable = false
reportUnusedImport = false