pyproject.toml

# Copyright 2026 Open Reaction Database Project Authors
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
#     http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.

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

[project]
name = "ord-interface"
version = "0.1.0"
description = "Interface for the Open Reaction Database"
readme = "README.md"
requires-python = ">=3.11"
dependencies = [
    "anthropic",
    "fastapi",
    "gunicorn",
    "jinja2>=2.0.0",
    "numpy>=1.26.4",
    "ord-schema[orm]>=0.8,<0.9",
    "pandas>=1.0.4",
    "protobuf>=4.22,<6",
    "psycopg[binary,pool]>=3",
    "pyyaml",
    "rdkit>=2021.9.5",
    "redis[hiredis]",
    "requests>=2.24.0",
    "uvicorn[standard]",
]

[dependency-groups]
dev = [
    "coverage>=5.2.1",
    "httpx",
    "pytest>=6.2.5",
    "pytest-asyncio",
    "pytest-cov>=3.0.0",
    "ruff>=0.9.9",
    "tenacity",
    "testing-postgresql",
    "testing.redis",
    "ty>=0.0.28",
]

[tool.setuptools.packages.find]
include = ["ord_interface*"]

[tool.setuptools.package-data]
# The natural-language system prompt (*.md) and eval cases (*.yaml) ship as data.
"ord_interface.api" = ["*.md", "*.yaml"]

[tool.ruff]
line-length = 88
target-version = "py311"

[tool.ruff.lint]
select = [
    "E",    # pycodestyle errors
    "F",    # pyflakes
    "W",    # pycodestyle warnings
    "I",    # isort (import sorting)
    "B",    # flake8-bugbear (likely bugs)
    "UP",   # pyupgrade (modernize syntax)
    "SIM",  # flake8-simplify
]
ignore = [
    "E501",    # Line length is enforced by the formatter, not the linter.
    "SIM108",  # Ternary expressions are not always clearer than if/else.
    "B008",    # Function calls in argument defaults are fine for our use cases.
    # SIM102/SIM105/SIM110 are stylistic rewrites (nested-if flattening,
    # contextlib.suppress, any()). Pre-existing sites here are out of scope.
    "SIM102",
    "SIM105",
    "SIM110",
]

[tool.ruff.lint.per-file-ignores]
# Tests often redefine fixtures and use patterns that bugbear dislikes.
"**/*_test.py" = ["B011", "B017"]