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46 lines
1.2 KiB
TOML
46 lines
1.2 KiB
TOML
[build-system]
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requires = ["setuptools>=68", "setuptools-scm>=8"]
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build-backend = "setuptools.build_meta"
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[project]
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name = "scimesh"
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dynamic = ["version"]
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description = "Local scientific workloads for molecular similarity analysis"
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readme = "README.md"
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requires-python = ">=3.10"
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dependencies = ["rdkit>=2024.3"]
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[project.optional-dependencies]
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dev = [
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"pytest>=8",
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"mkdocs>=1.6",
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"mkdocs-material>=9.5",
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"mkdocstrings[python]>=1.0",
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]
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[project.scripts]
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scimesh = "scimesh.cli:main"
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[project.entry-points."scimesh.workloads"]
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"similarity-search@1.0.0" = "scimesh.workloads.search:workload_definition"
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"similarity-search-parallel@1.0.0" = "scimesh.workloads.search_parallel:workload_definition"
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"similarity-graph@1.0.0" = "scimesh.workloads.graph:workload_definition"
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"descriptor-batch@1.0.0" = "scimesh.workloads.descriptors:workload_definition"
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"molwt-filter@1.0.0" = "scimesh.workloads.molwt_filter:workload_definition"
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[tool.setuptools.packages.find]
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include = ["scimesh*"]
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namespaces = false
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[tool.pytest.ini_options]
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testpaths = ["tests"]
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[tool.pyright]
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venvPath = "."
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venv = ".venv"
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pythonVersion = "3.10"
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typeCheckingMode = "basic"
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exclude = ["SciMesh", "site", "coordinator"]
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[tool.setuptools_scm]
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