pyproject.toml

[build-system]
requires = ["setuptools>=42", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "openpharmaco"
version = "1.0.0"  # replace this with the actual version if known
description = "OpenPharmaco: Open-Source Software for Protein-based Pharmacophore Modeling and Virtual Screening"
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"
]

dependencies = [
  "torch==1.13.1",
  "numpy>=1.26",
  "numba>=0.59",
  "omegaconf>=2.3.0",
  "molvoxel==0.1.3",
  "gdown>=5.1.0",
  "biopython>=1.83"
]

[project.urls]
Website = "https://github.com/SeonghwanSeo/OpenPharmaco"
"Source Code" = "https://github.com/SeonghwanSeo/OpenPharmaco"
Documentation = "https://github.com/SeonghwanSeo/OpenPharmaco.wiki"

[project.scripts]
_openpharmaco = "openph_gui.cmd:main"
openph = "openph_gui.cmd:run"
openpharmaco = "openph_gui.cmd:run"

[tool.setuptools.packages.find]
where = ["modules"]

[tool.setuptools.package-data]
"openph_gui" = ["images/*"]

# 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