diff --git a/pyproject.toml b/pyproject.toml index d51e1e9..7302a41 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,32 +1,35 @@ -[tool.poetry] +[project] name = "chemap" version = "0.1.0" description = "Library for computing molecular fingerprint based similarities as well as dimensionality reduction based chemical space visualizations. " license = "MIT" readme = "README.md" +requires-python = ">=3.11,<3.14" -[tool.poetry.dependencies] -python = ">=3.11,<3.14" -map4 = ">=1.1.3" -numba = ">=0.61.2" -numpy = ">=2.1.0" -pandas = ">=2.2.1" -scipy= ">=1.14.2" -matplotlib= ">=3.10.1" -rdkit = ">=2024.9.6" -scikit-fingerprints = ">=1.15.0" -tqdm = ">=4.67.1" +dependencies = [ + "map4>=1.1.3", + "numba>=0.61.2", + "numpy>=2.1.0", + "pandas>=2.2.1", + "scipy>=1.14.2", + "matplotlib>=3.10.1", + "rdkit>=2024.9.6", + "scikit-fingerprints>=1.15.0", + "tqdm>=4.67.1", +] -[tool.poetry.group.dev.dependencies] -decorator = "^5.1.1" -pytest = "^7.4.0" -pytest-cov = "^4.1.0" -yapf = "^0.40.1" -testfixtures = "^7.1.0" -twine = "^6.1.0" -poetry-bumpversion = "^0.3.1" -pre-commit = "^4.2.0" -ruff = "^0.11.4" +[dependency-groups] +dev = [ + "decorator>=5.1.1", + "pytest>=7.4.0", + "pytest-cov>=4.1.0", + "yapf>=0.40.1", + "testfixtures>=7.1.0", + "twine>=6.1.0", + "poetry-bumpversion>=0.3.1", + "pre-commit>=4.2.0", + "ruff>=0.11.4", +] [build-system] requires = ["poetry-core"] @@ -65,7 +68,7 @@ ignore = [ ] [tool.ruff.lint.isort] -known-first-party = ["champ"] +known-first-party = ["chemap"] lines-after-imports = 2 no-lines-before = ["future", "standard-library", "third-party", "first-party", "local-folder"] section-order = ["future", "standard-library", "third-party", "first-party", "local-folder"] @@ -78,4 +81,4 @@ section-order = ["future", "standard-library", "third-party", "first-party", "lo testpaths = [ "tests", "integration-tests", -] +] \ No newline at end of file