SolvAI/pyproject.toml at main · Scientific-Computing-Lab/SolvAI · GitHub

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[project]
name = "solv-ai"
version = "1.0.0"
description = "Physics-distilled, structure-only hydration free-energy prediction"
readme = "README.md"
license = "MIT"
requires-python = ">=3.11,<3.12"
authors = [
  { name = "Gal Oren" },
  { name = "Boris Fain" },
  { name = "Michael Levitt" },
]
dependencies = [
  "chemprop==2.2.4",
  "joblib==1.5.3",
  "lightgbm==4.7.0",
  "matplotlib==3.11.1",
  "numpy==2.4.6",
  "pandas==3.0.5",
  "pyarrow==25.0.1",
  "rdkit==2026.3.5",
  "scikit-learn==1.7.2",
  "seaborn==0.13.2",
  "torch==2.5.1",
]

[project.optional-dependencies]
dev = [
  "cairosvg==2.8.2",
  "epam-indigo==1.46.0",
  "openbabel-wheel==3.1.1.23",
  "openpyxl==3.1.5",
  "pymol-open-source==3.2.0a0",
  "pytest==9.1.1",
  "ruff==0.16.4",
  "svgwrite==1.4.3",
]
training = [
  "openpyxl==3.1.5",
  "xgboost==3.2.0",
]

[project.scripts]
solvai = "solv_ai.cli:main"

[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"

[tool.hatch.build.targets.wheel]
packages = ["solv_ai"]

[tool.ruff]
line-length = 100

[tool.pytest.ini_options]
testpaths = ["tests"]