pyproject.toml

[build-system]
requires = ["setuptools", "setuptools-scm"]
build-backend = "setuptools.build_meta"

[project]
name = "etflow"
dynamic = ["version"]
description = "Equivariant Flow Matching for Molecular Conformer Generation"
authors = [
  { name = "Majdi Hassan", email = "majdi.hassan@mila.quebec" },
  { name = "Nikhil Shenoy", email = "nikhilshenoy98@gmail.com" },
  { name = "Jungyoon Lee", email = "jungyoon.lee@mila.quebec" },
  { name = "Hannes Stark", email = "hstark@mit.edu" },
  { name = "Stephan Thaler", email = "stephan@valencelabs.com" },
  { name = "Dominique Beaini", email = "dominique@valencelabs.com" }
]
requires-python = ">=3.8"
license = { text = "MIT" }
readme = "README.md"
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Developers",
    "Intended Audience :: Science/Research",
    "Topic :: Scientific/Engineering :: Artificial Intelligence",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Topic :: Scientific/Engineering :: Information Analysis",
    "Topic :: Scientific/Engineering :: Medical Science Apps.",
    "Natural Language :: English",
    "Operating System :: OS Independent",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.8",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
]
dependencies = [
    "tqdm",
    "pydantic",
    "fsspec",
    "pandas",
    "scipy",
    "numpy==1.26.4",
    "datamol",
    "rdkit",
    "py3Dmol",
    "torch",
    "torch-geometric",
    "lightning",
    "torchmetrics",
    "torch-cluster",
    "wandb",
    "matplotlib",
    "seaborn"
]


[tool.setuptools]
include-package-data = true

[tool.setuptools_scm]
fallback_version = "dev"

[tool.isort]
profile = "black"

[tool.setuptools.packages.find]
where = ["."]
include = ["etflow", "etflow.*"]
exclude = []
namespaces = true

[tool.pylint.messages_control]
disable = [
  "no-member",
  "too-many-arguments",
  "too-few-public-methods",
  "no-else-return",
  "duplicate-code",
  "too-many-branches",
  "redefined-builtin",
  "dangerous-default-value",
]

[tool.ruff]
line-length = 100
ignore = ["E741"]