From eb363a460ccfd2084e6aeb508dd9d7bb2c69f414 Mon Sep 17 00:00:00 2001 From: anna-charlotte Date: Tue, 7 Apr 2026 16:26:01 +0200 Subject: [PATCH 1/4] chore: require rdkit >=2025.09.3 --- .github/workflows/ci.yml | 27 +- poetry.lock | 3752 +++++++++++++++------ pyproject.toml | 2 +- tests/data/cycloaddition/full_dataset.csv | 1 - tests/data/sr_test_cases.csv | 46 +- 5 files changed, 2727 insertions(+), 1101 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 254beff..06e2a50 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -48,24 +48,8 @@ jobs: strategy: fail-fast: false matrix: - include: - - python-version: "3.12" - rdkit-version: "2025.03.5" - - python-version: "3.12" - rdkit-version: "2024.09.5" - - - python-version: "3.11" - rdkit-version: "2025.03.5" - - python-version: "3.11" - rdkit-version: "2024.03.5" - - python-version: "3.11" - rdkit-version: "2023.09.5" - - - python-version: "3.10" - rdkit-version: "2025.03.5" - - - python-version: "3.9" - rdkit-version: "2025.03.5" + python-version: ["3.9", "3.10", "3.11", "3.12"] + rdkit-version: ["2025.09.3", "latest"] needs: setup steps: @@ -80,7 +64,12 @@ jobs: run: pip install "poetry>=1.8.0" - name: Install RDKit - run: conda install -c conda-forge python=${{ matrix.python-version }} rdkit=${{ matrix.rdkit-version }} -y + run: | + if [ "${{ matrix.rdkit-version }}" = "latest" ]; then + conda install -c conda-forge python=${{ matrix.python-version }} rdkit -y + else + conda install -c conda-forge python=${{ matrix.python-version }} rdkit=${{ matrix.rdkit-version }} -y + fi - name: Install dependencies run: poetry install --with dev --extras "rxnmapper" diff --git a/poetry.lock b/poetry.lock index 6355c83..af2163b 100644 --- a/poetry.lock +++ b/poetry.lock @@ -1,4 +1,4 @@ -# This file is automatically @generated by Poetry 2.3.2 and should not be changed by hand. +# This file is automatically @generated by Poetry 2.2.1 and should not be changed by hand. [[package]] name = "annotated-types" @@ -15,36 +15,28 @@ files = [ [[package]] name = "attrs" -version = "25.3.0" +version = "26.1.0" description = "Classes Without Boilerplate" optional = true -python-versions = ">=3.8" +python-versions = ">=3.9" groups = ["main"] markers = "extra == \"rxnmapper\"" files = [ - {file = "attrs-25.3.0-py3-none-any.whl", hash = "sha256:427318ce031701fea540783410126f03899a97ffc6f61596ad581ac2e40e3bc3"}, - {file = "attrs-25.3.0.tar.gz", hash = "sha256:75d7cefc7fb576747b2c81b4442d4d4a1ce0900973527c011d1030fd3bf4af1b"}, + {file = "attrs-26.1.0-py3-none-any.whl", hash = "sha256:c647aa4a12dfbad9333ca4e71fe62ddc36f4e63b2d260a37a8b83d2f043ac309"}, + {file = "attrs-26.1.0.tar.gz", hash = "sha256:d03ceb89cb322a8fd706d4fb91940737b6642aa36998fe130a9bc96c985eff32"}, ] -[package.extras] -benchmark = ["cloudpickle ; platform_python_implementation == \"CPython\"", "hypothesis", "mypy (>=1.11.1) ; platform_python_implementation == \"CPython\" and python_version >= \"3.10\"", "pympler", "pytest (>=4.3.0)", "pytest-codspeed", "pytest-mypy-plugins ; platform_python_implementation == \"CPython\" and python_version >= \"3.10\"", "pytest-xdist[psutil]"] -cov = ["cloudpickle ; platform_python_implementation == \"CPython\"", "coverage[toml] (>=5.3)", "hypothesis", "mypy (>=1.11.1) ; platform_python_implementation == \"CPython\" and python_version >= \"3.10\"", "pympler", "pytest (>=4.3.0)", "pytest-mypy-plugins ; platform_python_implementation == \"CPython\" and python_version >= \"3.10\"", "pytest-xdist[psutil]"] -dev = ["cloudpickle ; platform_python_implementation == \"CPython\"", "hypothesis", "mypy (>=1.11.1) ; platform_python_implementation == \"CPython\" and python_version >= \"3.10\"", "pre-commit-uv", "pympler", "pytest (>=4.3.0)", "pytest-mypy-plugins ; platform_python_implementation == \"CPython\" and python_version >= \"3.10\"", "pytest-xdist[psutil]"] -docs = ["cogapp", "furo", "myst-parser", "sphinx", "sphinx-notfound-page", "sphinxcontrib-towncrier", "towncrier"] -tests = ["cloudpickle ; platform_python_implementation == \"CPython\"", "hypothesis", "mypy (>=1.11.1) ; platform_python_implementation == \"CPython\" and python_version >= \"3.10\"", "pympler", "pytest (>=4.3.0)", "pytest-mypy-plugins ; platform_python_implementation == \"CPython\" and python_version >= \"3.10\"", "pytest-xdist[psutil]"] -tests-mypy = ["mypy (>=1.11.1) ; platform_python_implementation == \"CPython\" and python_version >= \"3.10\"", "pytest-mypy-plugins ; platform_python_implementation == \"CPython\" and python_version >= \"3.10\""] - [[package]] name = "certifi" -version = "2025.8.3" +version = "2026.2.25" description = "Python package for providing Mozilla's CA Bundle." optional = true python-versions = ">=3.7" groups = ["main"] markers = "extra == \"rxnmapper\"" files = [ - {file = "certifi-2025.8.3-py3-none-any.whl", hash = "sha256:f6c12493cfb1b06ba2ff328595af9350c65d6644968e5d3a2ffd78699af217a5"}, - {file = "certifi-2025.8.3.tar.gz", hash = "sha256:e564105f78ded564e3ae7c923924435e1daa7463faeab5bb932bc53ffae63407"}, + {file = "certifi-2026.2.25-py3-none-any.whl", hash = "sha256:027692e4402ad994f1c42e52a4997a9763c646b73e4096e4d5d6db8af1d6f0fa"}, + {file = "certifi-2026.2.25.tar.gz", hash = "sha256:e887ab5cee78ea814d3472169153c2d12cd43b14bd03329a39a9c6e2e80bfba7"}, ] [[package]] @@ -54,99 +46,163 @@ description = "Validate configuration and produce human readable error messages. optional = false python-versions = ">=3.8" groups = ["dev"] +markers = "python_version == \"3.9\"" files = [ {file = "cfgv-3.4.0-py2.py3-none-any.whl", hash = "sha256:b7265b1f29fd3316bfcd2b330d63d024f2bfd8bcb8b0272f8e19a504856c48f9"}, {file = "cfgv-3.4.0.tar.gz", hash = "sha256:e52591d4c5f5dead8e0f673fb16db7949d2cfb3f7da4582893288f0ded8fe560"}, ] +[[package]] +name = "cfgv" +version = "3.5.0" +description = "Validate configuration and produce human readable error messages." +optional = false +python-versions = ">=3.10" +groups = ["dev"] +markers = "python_version >= \"3.10\"" +files = [ + {file = "cfgv-3.5.0-py2.py3-none-any.whl", hash = "sha256:a8dc6b26ad22ff227d2634a65cb388215ce6cc96bbcc5cfde7641ae87e8dacc0"}, + {file = "cfgv-3.5.0.tar.gz", hash = "sha256:d5b1034354820651caa73ede66a6294d6e95c1b00acc5e9b098e917404669132"}, +] + [[package]] name = "charset-normalizer" -version = "3.4.3" +version = "3.4.7" description = "The Real First Universal Charset Detector. 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nvidia-cublas-cu12 = "*" nvidia-cusparse-cu12 = "*" nvidia-nvjitlink-cu12 = "*" +[[package]] +name = "nvidia-cusparse" +version = "12.6.3.3" +description = "CUSPARSE native runtime libraries" +optional = true +python-versions = ">=3" +groups = ["main"] +markers = "python_version < \"3.12\" and extra == \"rxnmapper\" and platform_system == \"Linux\" and (sys_platform == \"linux\" or sys_platform == \"win32\") and python_version >= \"3.10\"" +files = [ + {file = "nvidia_cusparse-12.6.3.3-py3-none-manylinux2014_aarch64.manylinux_2_17_aarch64.whl", hash = "sha256:80bcc4662f23f1054ee334a15c72b8940402975e0eab63178fc7e670aa59472c"}, + {file = "nvidia_cusparse-12.6.3.3-py3-none-manylinux2014_x86_64.manylinux_2_17_x86_64.whl", hash = "sha256:2b3c89c88d01ee0e477cb7f82ef60a11a4bcd57b6b87c33f789350b59759360b"}, + {file = "nvidia_cusparse-12.6.3.3-py3-none-win_amd64.whl", hash = "sha256:cbcf42feb737bd7ec15b4c0a63e62351886bd3f975027b8815d7f720a2b5ea79"}, +] + +[package.dependencies] 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optional = true python-versions = ">=3" groups = ["main"] -markers = "platform_system == \"Linux\" and platform_machine == \"x86_64\" and extra == \"rxnmapper\" and python_version <= \"3.11\"" +markers = "platform_system == \"Linux\" and platform_machine == \"x86_64\" and extra == \"rxnmapper\" and python_version == \"3.9\"" files = [ {file = "nvidia_nvjitlink_cu12-12.8.93-py3-none-manylinux2010_x86_64.manylinux_2_12_x86_64.whl", hash = "sha256:81ff63371a7ebd6e6451970684f916be2eab07321b73c9d244dc2b4da7f73b88"}, {file = "nvidia_nvjitlink_cu12-12.8.93-py3-none-manylinux2014_aarch64.manylinux_2_17_aarch64.whl", hash = "sha256:adccd7161ace7261e01bb91e44e88da350895c270d23f744f0820c818b7229e7"}, {file = "nvidia_nvjitlink_cu12-12.8.93-py3-none-win_amd64.whl", hash = "sha256:bd93fbeeee850917903583587f4fc3a4eafa022e34572251368238ab5e6bd67f"}, ] +[[package]] +name = "nvidia-nvshmem-cu13" +version = "3.4.5" +description = "NVSHMEM creates a global address space that provides efficient and 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a/pyproject.toml +++ b/pyproject.toml @@ -9,7 +9,7 @@ license = "MIT" readme = "README.md" requires-python = ">=3.9" dependencies = [ - "rdkit", + "rdkit (>=2025.09.3)", "pandas (>=2.3.2,<3.0.0)", "rich (>=14.1.0,<15.0.0)", "tqdm (>=4.67.3,<5.0.0)" diff --git a/tests/data/cycloaddition/full_dataset.csv b/tests/data/cycloaddition/full_dataset.csv index 8b74ca6..ff24f49 100644 --- a/tests/data/cycloaddition/full_dataset.csv +++ b/tests/data/cycloaddition/full_dataset.csv @@ -552,7 +552,6 @@ 550,600,[CH3:9][C:10](=[O:11])[C:12]([CH3:13])=[O+:14][C-:15]([CH3:16])[c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1.[F:1][C:2]1=[CH:3][CH:4]2[CH:5]=[CH:6][CH:7]1[O:8]2>>[F:1][C:2]1=[CH:3][CH:4]2[CH:5]3[CH:6]([CH:7]1[O:8]2)[C:15]([CH3:16])([c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[O:14][C:12]3([C:10]([CH3:9])=[O:11])[CH3:13],water,298.15,14.572856983163351,-56.8488063740094 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-553,603,[CH:1](=[CH:2]\[c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)\[c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1.[O-:15][NH+:16]=[N:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1>>[C@H:1]1([c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[C@H:2]([c:3]2[cH:4][cH:5][cH:6][cH:7][cH:8]2)[O:15][NH:16][N:17]1[c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1,water,298.15,31.93526791365255,3.835374659709194 554,606,[CH3:1][C:2](=[O:3])[C:4]#[C:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1.[O:12]=[c:13]1[n-:14][nH+:15][c:16](-[c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[o:23]1>>[CH3:1][C:2](=[O:3])[C:4]1=[C:5]([c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[N:14]2[C:13](=[O:12])[O:23][C:16]1([c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[NH:15]2,water,298.15,36.19623287058406,13.242963480163317 555,607,[CH3:1][C:2](=[O:3])[C:4]#[C:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1.[O:12]=[c:13]1[n-:14][nH+:15][c:16](-[c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[o:23]1>>[CH3:1][C:2](=[O:3])[C:4]1=[C:5]([c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[C:16]2([c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[NH:15][N:14]1[C:13](=[O:12])[O:23]2,water,298.15,39.96572510625216,12.43444013398855 556,608,[CH3:1][C:2](=[O:3])[C:4]1=[C:5]([Br:6])[CH:7]2[CH2:8][CH2:9][CH:10]1[CH2:11]2.[CH:12]#[N+:13][C-:14]([CH3:15])[C:16]([CH3:17])=[O:18]>>[CH3:1][C:2](=[O:3])[C:4]12[C:5]([Br:6])([CH:7]3[CH2:8][CH2:9][CH:10]1[CH2:11]3)[CH:12]=[N:13][C:14]2([CH3:15])[C:16]([CH3:17])=[O:18],water,298.15,8.13739148821697,-35.45144092586507 diff --git a/tests/data/sr_test_cases.csv b/tests/data/sr_test_cases.csv index 500c569..4cd7978 100644 --- a/tests/data/sr_test_cases.csv +++ b/tests/data/sr_test_cases.csv @@ -1,32 +1,32 @@ idx,rxn,rxn_smiles,sr_smiles 0,5216,[C:1]([C:2]#[C:3][C@@:4]1([H:10])[C:5]([H:11])([H:12])[O:6]1)([H:7])([H:8])[H:9]>>[C:1]([C:2](=[C:3])[C@@:4]1([H:10])[C:5]([H:11])([H:12])[O:6]1)([H:7])([H:8])[H:9],[C:1]([C:2]1{#|=}{[C:3]|[C:3^^]}{-|~}[C@@:4]{~|-}12([H:10])[C:5]([H:11])([H:12])[O:6]2)([H:7])([H:8])[H:9] 1,3750,[CH3:1][C@@:2]1([H:7])[O:3][C@@:4]2([H:8])[CH2:5][C@@:6]12[H:9]>>[CH3:1][C@@:2]1([H:7])[O+:3]=[C-:4][CH2:5][C:6]1([H:8])[H:9],[CH3:1][C@@:2]1([H:7]){[O:3]|[O+:3]}{-|=}{[C@:4]|[C-:4]}23{-|~}[H:8]{~|-}{[C@:6]|[C:6]}1{-|~}2([H:9])[CH2:5]3 -2,6939,[O:1]=[C:2]([N:3]([C:4]([C:5]([C:6]#[C:7][H:14])([H:12])[H:13])([H:10])[H:11])[H:9])[H:8]>>[O:1](/[C:2](=[N:3]/[H:9])[H:8])[C:4]([C:5]([C:6]#[C:7][H:14])([H:12])[H:13])([H:10])[H:11],[O:1]1{=|/}[C:2]([H:8]){-|=}[N:3]({-|/}[H:9]){-|~}[C:4]{~|-}1([C:5]([C:6]#[C:7][H:14])([H:12])[H:13])([H:10])[H:11] +2,6939,[O:1]=[C:2]([N:3]([C:4]([C:5]([C:6]#[C:7][H:14])([H:12])[H:13])([H:10])[H:11])[H:9])[H:8]>>[O:1](/[C:2](=[N:3]/[H:9])[H:8])[C:4]([C:5]([C:6]#[C:7][H:14])([H:12])[H:13])([H:10])[H:11],[O:1]1{=|/}[C:2]({-|=}[N:3]({-|~}[C:4]{~|-}1([C:5]([C:6]#[C:7][H:14])([H:12])[H:13])([H:10])[H:11]){-|/}[H:9])[H:8] 3,11105,[C:1]1([H:8])([H:9])[C@:2]2([H:10])[C@@:3]3([H:11])[C@:4]2([H:12])[N:5]2[C@:6]1([H:13])[C@@:7]32[H:14]>>[C:1]1([H:8])([H:9])[C:2][C@:4]2([H:12])[C:3]([H:10])([H:11])[C@@:7]3([H:14])[N:5]2[C@@:6]13[H:13],[C:1]1([H:8])([H:9]){[C@:2]|[C:2^^]}23{-|~}[H:10]{~|-}{[C@@:3]|[C:3]}{-|~}24([H:11])[C@:4]3([H:12])[N:5]2[C@:6]1([H:13])[C@@:7]42[H:14] 4,3830,[C:1]([C@@:2]([O:3][H:10])([C:4]#[C:5][H:11])[H:9])([H:6])([H:7])[H:8]>>[C:1](/[C:2]([O:3][H:10])=[C:4](/[C:5][H:11])[H:9])([H:6])([H:7])[H:8],[C:1]({-|/}{[C@@:2]|[C:2]}1([O:3][H:10]){-|=}[C:4]({#|/}{[C:5]|[C:5^^]}[H:11]){~|-}[H:9]{-|~}1)([H:6])([H:7])[H:8] -5,1506,[C:1]([C@:2]12[C:3]([H:10])([H:11])[C@@:4]1([H:12])[C:5]([H:13])([H:14])[C:6]2([H:15])[H:16])([H:7])([H:8])[H:9]>>[C:1]([C@:2]1([H:11])[C@:4]([C:3][H:10])([H:12])[C:5]([H:13])([H:14])[C:6]1([H:15])[H:16])([H:7])([H:8])[H:9],[C:1]([C@:2]123{-|~}{[C:3]|[C:3^^]}([H:10])({-|~}[H:11]{~|-}1)[C@@:4]2([H:12])[C:5]([H:13])([H:14])[C:6]3([H:15])[H:16])([H:7])([H:8])[H:9] -6,5454,[O:1]=[C:2]1[N:3]([H:7])[C:4]([H:8])([H:9])[C:5]([H:10])([H:11])[O:6]1>>[O:1]([C@:2]12[N:3]([H:7])[C@@:4]1([H:9])[C:5]([H:10])([H:11])[O:6]2)[H:8],[O:1]1{=|-}{[C:2]|[C@:2]}23[N:3]([H:7]){[C:4]|[C@@:4]}{~|-}2([H:9])({-|~}[H:8]{~|-}1)[C:5]([H:10])([H:11])[O:6]3 -7,5016,[C:1]([O:2][C:3]([C@@:4]([C:5]([H:13])([H:14])[H:15])([O:6][H:16])[H:12])([H:10])[H:11])([H:7])([H:8])[H:9]>>[C:1]([O:2][C:3]([C:4](=[O:6])[H:12])([H:10])[H:11])([H:7])([H:8])[H:9].[C:5]([H:13])([H:14])([H:15])[H:16],[C:1]([O:2][C:3]({[C@@:4]|[C:4]}1([H:12]){-|~}[C:5]([H:13])([H:14])([H:15]){~|-}[H:16]{-|~}[O:6]{-|=}1)([H:10])[H:11])([H:7])([H:8])[H:9] -8,5989,[O:1]([C@@:2]1([H:8])[C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[C:5]([H:13])=[C:6]1[H:14])[H:7]>>[O:1]([C@@:2]1([H:8])[C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[C:5][C:6]1([H:13])[H:14])[H:7],[O:1]([C@@:2]1([H:8])[C:3]([H:9])([H:10])[C:4]([H:11])([H:12]){[C:5]|[C:5^^]}2{=|-}[C:6]1([H:14]){~|-}[H:13]{-|~}2)[H:7] -9,8008,[C:1]([C:2]#[C:3][C:4]([C@@:5]1([H:13])[C:6]([H:14])([H:15])[N:7]1[H:16])([H:11])[H:12])([H:8])([H:9])[H:10]>>[C+:1]([C:2](=[C-:3][C:4]([C@@:5]1([H:13])[C:6]([H:14])([H:15])[N:7]1[H:16])([H:11])[H:12])[H:10])([H:8])[H:9],{[C:1]|[C+:1]}1([H:8])([H:9])[C:2]({#|=}{[C:3]|[C-:3]}[C:4]([C@@:5]2([H:13])[C:6]([H:14])([H:15])[N:7]2[H:16])([H:11])[H:12]){~|-}[H:10]{-|~}1 -10,5523,[C:1]([C:2](/[N:3]=[C:4](/[O:5][C:6]([H:13])([H:14])[H:15])[H:12])([H:10])[H:11])([H:7])([H:8])[H:9]>>[C:1]([C:2]([N:3]([C:4](=[O:5])[H:12])[C:6]([H:13])([H:14])[H:15])([H:10])[H:11])([H:7])([H:8])[H:9],[C:1]([C:2]({/|-}[N:3]1{=|-}[C:4]([H:12]){/|=}[O:5]{-|~}[C:6]{~|-}1([H:13])([H:14])[H:15])([H:10])[H:11])([H:7])([H:8])[H:9] +5,1506,[C:1]([C@:2]12[C:3]([H:10])([H:11])[C@@:4]1([H:12])[C:5]([H:13])([H:14])[C:6]2([H:15])[H:16])([H:7])([H:8])[H:9]>>[C:1]([C@:2]1([H:11])[C@:4]([C:3][H:10])([H:12])[C:5]([H:13])([H:14])[C:6]1([H:15])[H:16])([H:7])([H:8])[H:9],[C:1]([C@:2]123{~|-}[H:11]{-|~}{[C:3]|[C:3^^]}{-|~}1([H:10])[C@@:4]2([H:12])[C:5]([H:13])([H:14])[C:6]3([H:15])[H:16])([H:7])([H:8])[H:9] +6,5454,[O:1]=[C:2]1[N:3]([H:7])[C:4]([H:8])([H:9])[C:5]([H:10])([H:11])[O:6]1>>[O:1]([C@:2]12[N:3]([H:7])[C@@:4]1([H:9])[C:5]([H:10])([H:11])[O:6]2)[H:8],[O:1]1{=|-}{[C:2]|[C@@:2]}23{~|-}{[C:4]|[C@@:4]}({-|~}[H:8]{~|-}1)([H:9])([N:3]2[H:7])[C:5]([H:10])([H:11])[O:6]3 +7,5016,[C:1]([O:2][C:3]([C@@:4]([C:5]([H:13])([H:14])[H:15])([O:6][H:16])[H:12])([H:10])[H:11])([H:7])([H:8])[H:9]>>[C:1]([O:2][C:3]([C:4](=[O:6])[H:12])([H:10])[H:11])([H:7])([H:8])[H:9].[C:5]([H:13])([H:14])([H:15])[H:16],[C:1]([O:2][C:3]({[C@@:4]|[C:4]}1({-|~}[C:5]([H:13])([H:14])([H:15]){~|-}[H:16]{-|~}[O:6]{-|=}1)[H:12])([H:10])[H:11])([H:7])([H:8])[H:9] +8,5989,[O:1]([C@@:2]1([H:8])[C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[C:5]([H:13])=[C:6]1[H:14])[H:7]>>[O:1]([C@@:2]1([H:8])[C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[C:5][C:6]1([H:13])[H:14])[H:7],[O:1]([C@@:2]1([H:8])[C:3]([H:9])([H:10])[C:4]([H:11])([H:12]){[C:5]|[C:5^^]}2{-|~}[H:13]{~|-}[C:6]{=|-}21[H:14])[H:7] +9,8008,[C:1]([C:2]#[C:3][C:4]([C@@:5]1([H:13])[C:6]([H:14])([H:15])[N:7]1[H:16])([H:11])[H:12])([H:8])([H:9])[H:10]>>[C+:1]([C:2](=[C-:3][C:4]([C@@:5]1([H:13])[C:6]([H:14])([H:15])[N:7]1[H:16])([H:11])[H:12])[H:10])([H:8])[H:9],{[C:1]|[C+:1]}1([C:2]({#|=}{[C:3]|[C-:3]}[C:4]([C@@:5]2([H:13])[C:6]([H:14])([H:15])[N:7]2[H:16])([H:11])[H:12]){~|-}[H:10]{-|~}1)([H:8])[H:9] +10,5523,[C:1]([C:2](/[N:3]=[C:4](/[O:5][C:6]([H:13])([H:14])[H:15])[H:12])([H:10])[H:11])([H:7])([H:8])[H:9]>>[C:1]([C:2]([N:3]([C:4](=[O:5])[H:12])[C:6]([H:13])([H:14])[H:15])([H:10])[H:11])([H:7])([H:8])[H:9],[C:1]([C:2]({/|-}[N:3]1{=|-}[C:4]({/|=}[O:5]{-|~}[C:6]{~|-}1([H:13])([H:14])[H:15])[H:12])([H:10])[H:11])([H:7])([H:8])[H:9] 11,10152,[O:1]([C@@:2]1([H:9])[C@@:3]2([H:10])[C@@:4]3([H:11])[C:5]([H:12])([H:13])[C@:6]1([H:14])[N:7]23)[H:8]>>[O:1]([C@@:2]1([H:9])[C:3][C@@:4]2([H:11])[C:5]([H:12])([H:13])[C@:6]1([H:14])[N:7]2[H:10])[H:8],[O:1]([C@@:2]1([H:9]){[C@:3]|[C:3^^]}23{-|~}[H:10]{~|-}[N:7]{-|~}24[C@:4]3([H:11])[C:5]([H:12])([H:13])[C@@:6]14[H:14])[H:8] 12,1788,[O:1]=[C:2]([C:3]#[C:4][H:6])[H:5]>>[C:3](#[C:4][H:6])[H:5].[O+:1]#[C-:2],{[O:1]|[O+:1]}{=|#}{[C:2]|[C-:2]}1{-|~}[C:3](#[C:4][H:6]){~|-}[H:5]{-|~}1 13,7681,[C:1]([C@@:2]1([H:11])[C@@:3]2([H:12])[O:4][C@@:5]2([H:13])[C@:6]1([O:7][H:15])[H:14])([H:8])([H:9])[H:10]>>[C:1]([C@@:2]1([H:11])[C-:3]([H:12])[O+:4]=[C:5]([H:13])[C@:6]1([O:7][H:15])[H:14])([H:8])([H:9])[H:10],[C:1]([C@@:2]1([H:11]){[C@@:3]|[C-:3]}2([H:12]){[O:4]|[O+:4]}{-|=}{[C@@:5]|[C:5]}{-|~}2([H:13])[C@:6]1([O:7][H:15])[H:14])([H:8])([H:9])[H:10] -14,6040,[O:1]=[C:2]1[O:3][C:4]([H:7])([H:8])[C:5]([H:9])([H:10])[O:6]1>>[O:1]=[C:2]([O+:3]=[C-:4][H:8])[O:6][C:5]([H:7])([H:9])[H:10],[O:1]=[C:2]1{[O:3]|[O+:3]}{-|=}{[C:4]|[C-:4]}2([H:8]){-|~}[H:7]{~|-}[C:5]{-|~}2([H:9])([H:10])[O:6]1 -15,1404,[C:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[H:12])([H:10])[H:11])([H:7])([H:8])[H:9]>>[C-:2]#[O+:3].[C:1]([O:6][C:5](=[C:4]([H:10])[H:11])[H:12])([H:7])([H:8])[H:9],[C:1]1([H:7])([H:8])([H:9]){-|~}{[C:2]|[C-:2]}({=|#}{[O:3]|[O+:3]}){-|~}[C:4]([H:10])([H:11]){-|=}[C:5]([H:12]){=|-}[O:6]{~|-}1 +14,6040,[O:1]=[C:2]1[O:3][C:4]([H:7])([H:8])[C:5]([H:9])([H:10])[O:6]1>>[O:1]=[C:2]([O+:3]=[C-:4][H:8])[O:6][C:5]([H:7])([H:9])[H:10],[O:1]=[C:2]1{[O:3]|[O+:3]}{-|=}{[C:4]|[C-:4]}2({-|~}[H:7]{~|-}[C:5]{-|~}2([H:9])([H:10])[O:6]1)[H:8] +15,1404,[C:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[H:12])([H:10])[H:11])([H:7])([H:8])[H:9]>>[C-:2]#[O+:3].[C:1]([O:6][C:5](=[C:4]([H:10])[H:11])[H:12])([H:7])([H:8])[H:9],[C:1]1({-|~}{[C:2]|[C-:2]}({=|#}{[O:3]|[O+:3]}){-|~}[C:4]({-|=}[C:5]({=|-}[O:6]{~|-}1)[H:12])([H:10])[H:11])([H:7])([H:8])[H:9] 16,151,[c:1]1([H:7])[n:2][n:3][c:4]([H:8])[n:5][n:6]1>>[C:1](#[N+:2][N-:3][C-:4]([N+:5]#[N:6])[H:8])[H:7],{[c:1]|[C:1]}1([H:7]){:|#}{[n:2]|[N+:2]}{:|-}{[n:3]|[N-:3]}{:|-}{[c:4]|[C-:4]}([H:8]){:|-}{[n:5]|[N+:5]}{:|#}{[n:6]|[N:6]}{:|~}1 -18,10344,[C:1]([C@@:2]1([C:5](=[O:6])[N:7]([H:14])[H:15])[C:3]([H:11])([H:12])[N:4]1[H:13])([H:8])([H:9])[H:10]>>[C:1]([C:2]([N+:4](=[C:3]([H:11])[H:12])[H:13])=[C:5]([O-:6])[N:7]([H:14])[H:15])([H:8])([H:9])[H:10],[C:1]({[C@@:2]|[C:2]}1({-|=}[C:5]({=|-}{[O:6]|[O-:6]})[N:7]([H:14])[H:15]){-|~}[C:3]([H:11])([H:12]){-|=}{[N:4]|[N+:4]}1[H:13])([H:8])([H:9])[H:10] 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{file = "nvidia_cuda_cupti_cu12-12.8.90-py3-none-manylinux2014_aarch64.manylinux_2_17_aarch64.whl", hash = "sha256:4412396548808ddfed3f17a467b104ba7751e6b58678a4b840675c56d21cf7ed"}, - {file = "nvidia_cuda_cupti_cu12-12.8.90-py3-none-manylinux2014_x86_64.manylinux_2_17_x86_64.whl", hash = "sha256:ea0cb07ebda26bb9b29ba82cda34849e73c166c18162d3913575b0c9db9a6182"}, - {file = "nvidia_cuda_cupti_cu12-12.8.90-py3-none-win_amd64.whl", hash = "sha256:bb479dcdf7e6d4f8b0b01b115260399bf34154a1a2e9fe11c85c517d87efd98e"}, -] - [[package]] name = "nvidia-cuda-nvrtc" version = "13.0.88" @@ -1814,7 +1335,7 @@ description = "NVRTC native runtime libraries" optional = true python-versions = ">=3" groups = ["main"] -markers = "python_version < \"3.12\" and extra == \"rxnmapper\" and platform_system == \"Linux\" and (sys_platform == \"linux\" or sys_platform == \"win32\") and python_version >= \"3.10\"" +markers = "python_version < \"3.12\" and extra == \"rxnmapper\" and platform_system == \"Linux\" and (sys_platform == \"linux\" or sys_platform == \"win32\")" files = [ {file = "nvidia_cuda_nvrtc-13.0.88-py3-none-manylinux2010_x86_64.manylinux_2_12_x86_64.whl", hash = "sha256:ad9b6d2ead2435f11cbb6868809d2adeeee302e9bb94bcf0539c7a40d80e8575"}, {file = "nvidia_cuda_nvrtc-13.0.88-py3-none-manylinux2014_aarch64.manylinux_2_17_aarch64.whl", hash = "sha256:d27f20a0ca67a4bb34268a5e951033496c5b74870b868bacd046b1b8e0c3267b"}, @@ -1835,20 +1356,6 @@ files = [ {file = "nvidia_cuda_nvrtc_cu12-12.6.77-py3-none-win_amd64.whl", hash = "sha256:f7007dbd914c56bd80ea31bc43e8e149da38f68158f423ba845fc3292684e45a"}, ] -[[package]] -name = "nvidia-cuda-nvrtc-cu12" -version = "12.8.93" -description = "NVRTC native runtime libraries" -optional = true -python-versions = ">=3" -groups = ["main"] -markers = "platform_system == \"Linux\" and platform_machine == \"x86_64\" and extra == \"rxnmapper\" and python_version == \"3.9\"" -files = [ - {file = "nvidia_cuda_nvrtc_cu12-12.8.93-py3-none-manylinux2010_x86_64.manylinux_2_12_x86_64.whl", hash = "sha256:a7756528852ef889772a84c6cd89d41dfa74667e24cca16bb31f8f061e3e9994"}, - {file = "nvidia_cuda_nvrtc_cu12-12.8.93-py3-none-manylinux2014_aarch64.manylinux_2_17_aarch64.whl", hash = "sha256:fc1fec1e1637854b4c0a65fb9a8346b51dd9ee69e61ebaccc82058441f15bce8"}, - {file = "nvidia_cuda_nvrtc_cu12-12.8.93-py3-none-win_amd64.whl", hash = "sha256:7a4b6b2904850fe78e0bd179c4b655c404d4bb799ef03ddc60804247099ae909"}, -] - [[package]] name = "nvidia-cuda-runtime" version = "13.0.96" @@ -1856,7 +1363,7 @@ description = "CUDA Runtime native Libraries" optional = true python-versions = ">=3" groups = ["main"] -markers = "python_version < \"3.12\" and extra == \"rxnmapper\" and platform_system == \"Linux\" and (sys_platform == \"linux\" or sys_platform == \"win32\") and python_version >= \"3.10\"" +markers = "python_version < \"3.12\" and extra == \"rxnmapper\" and platform_system == \"Linux\" and (sys_platform == \"linux\" or sys_platform == \"win32\")" files = [ {file = "nvidia_cuda_runtime-13.0.96-py3-none-manylinux2014_aarch64.manylinux_2_17_aarch64.whl", hash = "sha256:ef9bcbe90493a2b9d810e43d249adb3d02e98dd30200d86607d8d02687c43f55"}, {file = "nvidia_cuda_runtime-13.0.96-py3-none-manylinux2014_x86_64.manylinux_2_17_x86_64.whl", hash = "sha256:7f82250d7782aa23b6cfe765ecc7db554bd3c2870c43f3d1821f1d18aebf0548"}, @@ -1879,20 +1386,6 @@ files = [ {file = "nvidia_cuda_runtime_cu12-12.6.77-py3-none-win_amd64.whl", hash = "sha256:86c58044c824bf3c173c49a2dbc7a6c8b53cb4e4dca50068be0bf64e9dab3f7f"}, ] -[[package]] -name = "nvidia-cuda-runtime-cu12" -version = "12.8.90" -description = "CUDA Runtime native Libraries" -optional = true -python-versions = ">=3" -groups = ["main"] -markers = "platform_system == \"Linux\" and platform_machine == \"x86_64\" and extra == \"rxnmapper\" and python_version == \"3.9\"" -files = [ - {file = "nvidia_cuda_runtime_cu12-12.8.90-py3-none-manylinux2014_aarch64.manylinux_2_17_aarch64.whl", hash = "sha256:52bf7bbee900262ffefe5e9d5a2a69a30d97e2bc5bb6cc866688caa976966e3d"}, - {file = "nvidia_cuda_runtime_cu12-12.8.90-py3-none-manylinux2014_x86_64.manylinux_2_17_x86_64.whl", hash = "sha256:adade8dcbd0edf427b7204d480d6066d33902cab2a4707dcfc48a2d0fd44ab90"}, - {file = "nvidia_cuda_runtime_cu12-12.8.90-py3-none-win_amd64.whl", hash = "sha256:c0c6027f01505bfed6c3b21ec546f69c687689aad5f1a377554bc6ca4aa993a8"}, -] - [[package]] name = "nvidia-cudnn-cu12" version = "9.5.1.17" @@ -1910,23 +1403,6 @@ files = [ [package.dependencies] nvidia-cublas-cu12 = "*" -[[package]] -name = "nvidia-cudnn-cu12" -version = "9.10.2.21" -description = "cuDNN runtime libraries" -optional = true -python-versions = ">=3" -groups = ["main"] -markers = "platform_system == \"Linux\" and platform_machine == \"x86_64\" and extra == \"rxnmapper\" and python_version == \"3.9\"" -files = [ - {file = "nvidia_cudnn_cu12-9.10.2.21-py3-none-manylinux_2_27_aarch64.whl", hash = "sha256:c9132cc3f8958447b4910a1720036d9eff5928cc3179b0a51fb6d167c6cc87d8"}, - {file = "nvidia_cudnn_cu12-9.10.2.21-py3-none-manylinux_2_27_x86_64.whl", hash = "sha256:949452be657fa16687d0930933f032835951ef0892b37d2d53824d1a84dc97a8"}, - {file = "nvidia_cudnn_cu12-9.10.2.21-py3-none-win_amd64.whl", hash = "sha256:c6288de7d63e6cf62988f0923f96dc339cea362decb1bf5b3141883392a7d65e"}, -] - -[package.dependencies] -nvidia-cublas-cu12 = "*" - [[package]] name = "nvidia-cudnn-cu13" version = "9.19.0.56" @@ -1934,7 +1410,7 @@ description = "cuDNN runtime libraries" optional = true python-versions = ">=3" groups = ["main"] -markers = "python_version < \"3.12\" and extra == \"rxnmapper\" and platform_system == \"Linux\" and python_version >= \"3.10\"" +markers = "python_version < \"3.12\" and extra == \"rxnmapper\" and platform_system == \"Linux\"" files = [ {file = "nvidia_cudnn_cu13-9.19.0.56-py3-none-manylinux_2_27_aarch64.whl", hash = "sha256:6ed29ffaee1176c612daf442e4dd6cfeb6a0caa43ddcbeb59da94953030b1be4"}, {file = "nvidia_cudnn_cu13-9.19.0.56-py3-none-manylinux_2_27_x86_64.whl", hash = "sha256:d20e1734305e9d68889a96e3f35094d733ff1f83932ebe462753973e53a572bf"}, @@ -1951,7 +1427,7 @@ description = "CUFFT native runtime libraries" optional = true python-versions = ">=3" groups = ["main"] -markers = "python_version < \"3.12\" and extra == \"rxnmapper\" and platform_system == \"Linux\" and (sys_platform == \"linux\" or sys_platform == \"win32\") and python_version >= \"3.10\"" +markers = "python_version < \"3.12\" and extra == \"rxnmapper\" and platform_system == \"Linux\" and (sys_platform == \"linux\" or sys_platform == \"win32\")" files = [ {file = "nvidia_cufft-12.0.0.61-py3-none-manylinux2014_aarch64.manylinux_2_17_aarch64.whl", hash = "sha256:2708c852ef8cd89d1d2068bdbece0aa188813a0c934db3779b9b1faa8442e5f5"}, {file = "nvidia_cufft-12.0.0.61-py3-none-manylinux2014_x86_64.manylinux_2_17_x86_64.whl", hash = "sha256:6c44f692dce8fd5ffd3e3df134b6cdb9c2f72d99cf40b62c32dde45eea9ddad3"}, @@ -1980,23 +1456,6 @@ files = [ [package.dependencies] nvidia-nvjitlink-cu12 = "*" -[[package]] -name = "nvidia-cufft-cu12" -version = "11.3.3.83" -description = "CUFFT native runtime libraries" -optional = true -python-versions = ">=3" -groups = ["main"] -markers = "platform_system == \"Linux\" and platform_machine == \"x86_64\" and extra == \"rxnmapper\" and python_version == \"3.9\"" -files = [ - {file = "nvidia_cufft_cu12-11.3.3.83-py3-none-manylinux2014_aarch64.manylinux_2_17_aarch64.whl", hash = "sha256:848ef7224d6305cdb2a4df928759dca7b1201874787083b6e7550dd6765ce69a"}, - {file = "nvidia_cufft_cu12-11.3.3.83-py3-none-manylinux2014_x86_64.manylinux_2_17_x86_64.whl", hash = "sha256:4d2dd21ec0b88cf61b62e6b43564355e5222e4a3fb394cac0db101f2dd0d4f74"}, - {file = "nvidia_cufft_cu12-11.3.3.83-py3-none-win_amd64.whl", hash = "sha256:7a64a98ef2a7c47f905aaf8931b69a3a43f27c55530c698bb2ed7c75c0b42cb7"}, -] - -[package.dependencies] -nvidia-nvjitlink-cu12 = "*" - [[package]] name = "nvidia-cufile" version = "1.15.1.6" @@ -2004,7 +1463,7 @@ description = "cuFile GPUDirect libraries" optional = true python-versions = ">=3" groups = ["main"] -markers = "python_version < \"3.12\" and extra == \"rxnmapper\" and platform_system == \"Linux\" and sys_platform == \"linux\" and python_version >= \"3.10\"" +markers = "python_version < \"3.12\" and extra == \"rxnmapper\" and platform_system == \"Linux\" and sys_platform == \"linux\"" files = [ {file = "nvidia_cufile-1.15.1.6-py3-none-manylinux2014_x86_64.manylinux_2_17_x86_64.whl", hash = "sha256:08a3ecefae5a01c7f5117351c64f17c7c62efa5fffdbe24fc7d298da19cd0b44"}, {file = "nvidia_cufile-1.15.1.6-py3-none-manylinux_2_27_aarch64.whl", hash = "sha256:bdc0deedc61f548bddf7733bdc216456c2fdb101d020e1ab4b88d232d5e2f6d1"}, @@ -2023,19 +1482,6 @@ files = [ {file = "nvidia_cufile_cu12-1.11.1.6-py3-none-manylinux_2_27_aarch64.whl", hash = "sha256:8f57a0051dcf2543f6dc2b98a98cb2719c37d3cee1baba8965d57f3bbc90d4db"}, ] -[[package]] -name = "nvidia-cufile-cu12" -version = "1.13.1.3" -description = "cuFile GPUDirect libraries" -optional = true -python-versions = ">=3" -groups = ["main"] -markers = "platform_system == \"Linux\" and platform_machine == \"x86_64\" and extra == \"rxnmapper\" and python_version == \"3.9\"" -files = [ - {file = "nvidia_cufile_cu12-1.13.1.3-py3-none-manylinux2014_x86_64.manylinux_2_17_x86_64.whl", hash = "sha256:1d069003be650e131b21c932ec3d8969c1715379251f8d23a1860554b1cb24fc"}, - {file = "nvidia_cufile_cu12-1.13.1.3-py3-none-manylinux_2_27_aarch64.whl", hash = "sha256:4beb6d4cce47c1a0f1013d72e02b0994730359e17801d395bdcbf20cfb3bb00a"}, -] - [[package]] name = "nvidia-curand" version = "10.4.0.35" @@ -2043,7 +1489,7 @@ description = "CURAND native runtime libraries" optional = true python-versions = ">=3" groups = ["main"] -markers = "python_version < \"3.12\" and extra == \"rxnmapper\" and platform_system == \"Linux\" and (sys_platform == \"linux\" or sys_platform == \"win32\") and python_version >= \"3.10\"" +markers = "python_version < \"3.12\" and extra == \"rxnmapper\" and platform_system == \"Linux\" and (sys_platform == \"linux\" or sys_platform == \"win32\")" files = [ {file = "nvidia_curand-10.4.0.35-py3-none-manylinux_2_27_aarch64.whl", hash = "sha256:133df5a7509c3e292aaa2b477afd0194f06ce4ea24d714d616ff36439cee349a"}, {file = "nvidia_curand-10.4.0.35-py3-none-manylinux_2_27_x86_64.whl", hash = "sha256:1aee33a5da6e1db083fe2b90082def8915f30f3248d5896bcec36a579d941bfc"}, @@ -2066,20 +1512,6 @@ files = [ {file = "nvidia_curand_cu12-10.3.7.77-py3-none-win_amd64.whl", hash = "sha256:6d6d935ffba0f3d439b7cd968192ff068fafd9018dbf1b85b37261b13cfc9905"}, ] -[[package]] -name = "nvidia-curand-cu12" -version = "10.3.9.90" -description = "CURAND native runtime libraries" -optional = true -python-versions = ">=3" -groups = ["main"] -markers = "platform_system == \"Linux\" and platform_machine == \"x86_64\" and extra == \"rxnmapper\" and python_version == \"3.9\"" -files = [ - 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[extras] rxnmapper = ["rxnmapper"] [metadata] lock-version = "2.1" -python-versions = ">=3.9" -content-hash = "761fff925697702289907bda491d9aac951cf41d71fcd7ca8dcdba551bc81a0f" +python-versions = ">=3.10" +content-hash = "48d4f86643f0f924d9f8af84ec0a6a35448b77ab1dc7f9561ef8eafbf362be87" diff --git a/pyproject.toml b/pyproject.toml index 1a5478b..5175fdc 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -7,7 +7,7 @@ authors = [ ] license = "MIT" readme = "README.md" -requires-python = ">=3.9" +requires-python = ">=3.10" dependencies = [ "rdkit (>=2025.09.3)", "pandas (>=2.3.2,<3.0.0)", From 6d88eb79b91fb3e6c849488e3ad9b24922c76211 Mon Sep 17 00:00:00 2001 From: anna-charlotte Date: Tue, 7 Apr 2026 16:51:35 +0200 Subject: [PATCH 3/4] fix: add setuptools dependency to rxnmapper --- poetry.lock | 6 +++--- pyproject.toml | 2 +- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/poetry.lock b/poetry.lock index 3faadca..eb303ea 100644 --- a/poetry.lock +++ b/poetry.lock @@ -3014,7 +3014,7 @@ description = "Most extensible Python build backend with support for C/C++ exten optional = true python-versions = ">=3.9" groups = ["main"] -markers = "extra == \"rxnmapper\" and python_version >= \"3.12\"" +markers = "python_version >= \"3.12\" and extra == \"rxnmapper\"" files = [ {file = "setuptools-82.0.1-py3-none-any.whl", hash = "sha256:a59e362652f08dcd477c78bb6e7bd9d80a7995bc73ce773050228a348ce2e5bb"}, {file = "setuptools-82.0.1.tar.gz", hash = "sha256:7d872682c5d01cfde07da7bccc7b65469d3dca203318515ada1de5eda35efbf9"}, @@ -3517,9 +3517,9 @@ python-discovery = ">=1" typing-extensions = {version = ">=4.13.2", markers = "python_version < \"3.11\""} [extras] -rxnmapper = ["rxnmapper"] +rxnmapper = ["rxnmapper", "setuptools"] [metadata] lock-version = "2.1" python-versions = ">=3.10" -content-hash = "48d4f86643f0f924d9f8af84ec0a6a35448b77ab1dc7f9561ef8eafbf362be87" +content-hash = "09596ce5575f226d98d41652a49181b23b60e146ee25489a7dd90b8c21fd0a4c" diff --git a/pyproject.toml b/pyproject.toml index 5175fdc..a03388c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -20,7 +20,7 @@ rxn2sr = "sr_smiles.io.cli:main_rxn2sr" sr2rxn = "sr_smiles.io.cli:main_sr2rxn" [project.optional-dependencies] -rxnmapper = ["rxnmapper (>=0.4.2,<0.5.0)"] +rxnmapper = ["rxnmapper (>=0.4.2,<0.5.0)", "setuptools"] [build-system] requires = ["poetry-core>=2.0.0,<3.0.0"] From af34d910a20a978dbac6958f3079f1df90305f6f Mon Sep 17 00:00:00 2001 From: anna-charlotte Date: Wed, 8 Apr 2026 10:04:33 +0200 Subject: [PATCH 4/4] fix: pin setuptools for rxnmapper pkg_resources compatibility --- poetry.lock | 36 +++++++----------------------------- pyproject.toml | 2 +- 2 files changed, 8 insertions(+), 30 deletions(-) diff --git a/poetry.lock b/poetry.lock index eb303ea..fd4e16c 100644 --- a/poetry.lock +++ b/poetry.lock @@ -2987,47 +2987,25 @@ test = ["Cython", "array-api-strict (>=2.3.1)", "asv", "gmpy2", "hypothesis (>=6 [[package]] name = "setuptools" -version = "81.0.0" +version = "80.10.2" description = "Easily download, build, install, upgrade, and uninstall Python packages" optional = true python-versions = ">=3.9" groups = ["main"] -markers = "python_version < \"3.12\" and extra == \"rxnmapper\"" +markers = "extra == \"rxnmapper\"" files = [ - {file = "setuptools-81.0.0-py3-none-any.whl", hash = "sha256:fdd925d5c5d9f62e4b74b30d6dd7828ce236fd6ed998a08d81de62ce5a6310d6"}, - {file = "setuptools-81.0.0.tar.gz", hash = "sha256:487b53915f52501f0a79ccfd0c02c165ffe06631443a886740b91af4b7a5845a"}, + {file = "setuptools-80.10.2-py3-none-any.whl", hash = "sha256:95b30ddfb717250edb492926c92b5221f7ef3fbcc2b07579bcd4a27da21d0173"}, + {file = "setuptools-80.10.2.tar.gz", hash = "sha256:8b0e9d10c784bf7d262c4e5ec5d4ec94127ce206e8738f29a437945fbc219b70"}, ] [package.extras] -check = ["pytest-checkdocs (>=2.4)", "pytest-ruff (>=0.2.1) ; sys_platform != \"cygwin\"", "ruff (>=0.13.0) ; sys_platform != \"cygwin\""] +check = ["pytest-checkdocs (>=2.4)", "pytest-ruff (>=0.2.1) ; sys_platform != \"cygwin\"", "ruff (>=0.8.0) ; sys_platform != \"cygwin\""] core = ["importlib_metadata (>=6) ; python_version < \"3.10\"", "jaraco.functools (>=4)", "jaraco.text (>=3.7)", "more_itertools", "more_itertools (>=8.8)", "packaging (>=24.2)", "platformdirs (>=4.2.2)", "tomli (>=2.0.1) ; python_version < \"3.11\"", "wheel (>=0.43.0)"] cover = ["pytest-cov"] doc = ["furo", "jaraco.packaging (>=9.3)", "jaraco.tidelift (>=1.4)", "pygments-github-lexers (==0.0.5)", "pyproject-hooks (!=1.1)", "rst.linker (>=1.9)", "sphinx (>=3.5)", "sphinx-favicon", "sphinx-inline-tabs", "sphinx-lint", "sphinx-notfound-page (>=1,<2)", "sphinx-reredirects", "sphinxcontrib-towncrier", "towncrier (<24.7)"] enabler = ["pytest-enabler (>=2.2)"] test = ["build[virtualenv] (>=1.0.3)", "filelock (>=3.4.0)", "ini2toml[lite] (>=0.14)", "jaraco.develop (>=7.21) ; python_version >= \"3.9\" and sys_platform != \"cygwin\"", "jaraco.envs (>=2.2)", "jaraco.path (>=3.7.2)", "jaraco.test (>=5.5)", "packaging (>=24.2)", "pip (>=19.1)", "pyproject-hooks (!=1.1)", "pytest (>=6,!=8.1.*)", "pytest-home (>=0.5)", "pytest-perf ; sys_platform != \"cygwin\"", "pytest-subprocess", "pytest-timeout", "pytest-xdist (>=3)", "tomli-w (>=1.0.0)", "virtualenv (>=13.0.0)", "wheel (>=0.44.0)"] -type = ["importlib_metadata (>=7.0.2) ; python_version < \"3.10\"", "jaraco.develop (>=7.21) ; sys_platform != \"cygwin\"", "mypy (==1.18.*)", "pytest-mypy"] - -[[package]] -name = "setuptools" -version = "82.0.1" -description = "Most extensible Python build backend with support for C/C++ extension modules" -optional = true -python-versions = ">=3.9" -groups = ["main"] -markers = "python_version >= \"3.12\" and extra == \"rxnmapper\"" -files = [ - {file = "setuptools-82.0.1-py3-none-any.whl", hash = "sha256:a59e362652f08dcd477c78bb6e7bd9d80a7995bc73ce773050228a348ce2e5bb"}, - {file = "setuptools-82.0.1.tar.gz", hash = "sha256:7d872682c5d01cfde07da7bccc7b65469d3dca203318515ada1de5eda35efbf9"}, -] - -[package.extras] -check = ["pytest-checkdocs (>=2.4)", "pytest-ruff (>=0.2.1) ; sys_platform != \"cygwin\"", "ruff (>=0.13.0) ; sys_platform != \"cygwin\""] -core = ["importlib_metadata (>=6) ; python_version < \"3.10\"", "jaraco.functools (>=4)", "jaraco.text (>=3.7)", "more_itertools", "more_itertools (>=8.8)", "packaging (>=24.2)", "tomli (>=2.0.1) ; python_version < \"3.11\"", "wheel (>=0.43.0)"] -cover = ["pytest-cov"] -doc = ["furo", "jaraco.packaging (>=9.3)", "jaraco.tidelift (>=1.4)", "pygments-github-lexers (==0.0.5)", "pyproject-hooks (!=1.1)", "rst.linker (>=1.9)", "sphinx (>=3.5)", "sphinx-favicon", "sphinx-inline-tabs", "sphinx-lint", "sphinx-notfound-page (>=1,<2)", "sphinx-reredirects", "sphinxcontrib-towncrier", "towncrier (<24.7)"] -enabler = ["pytest-enabler (>=2.2)"] -test = ["build[virtualenv] (>=1.0.3)", "filelock (>=3.4.0)", "ini2toml[lite] (>=0.14)", "jaraco.develop (>=7.21) ; python_version >= \"3.9\" and sys_platform != \"cygwin\"", "jaraco.envs (>=2.2)", "jaraco.path (>=3.7.2)", "jaraco.test (>=5.5)", "packaging (>=24.2)", "pip (>=19.1)", "pyproject-hooks (!=1.1)", "pytest (>=6,!=8.1.*)", "pytest-home (>=0.5)", "pytest-perf ; sys_platform != \"cygwin\"", "pytest-subprocess", "pytest-timeout", "pytest-xdist (>=3)", "tomli-w (>=1.0.0)", "virtualenv (>=13.0.0)", "wheel (>=0.44.0)"] -type = ["importlib_metadata (>=7.0.2) ; python_version < \"3.10\"", "jaraco.develop (>=7.21) ; sys_platform != \"cygwin\"", "mypy (==1.18.*)", "pytest-mypy"] +type = ["importlib_metadata (>=7.0.2) ; python_version < \"3.10\"", "jaraco.develop (>=7.21) ; sys_platform != \"cygwin\"", "mypy (==1.14.*)", "pytest-mypy"] [[package]] name = "six" @@ -3522,4 +3500,4 @@ rxnmapper = ["rxnmapper", "setuptools"] [metadata] lock-version = "2.1" python-versions = ">=3.10" -content-hash = "09596ce5575f226d98d41652a49181b23b60e146ee25489a7dd90b8c21fd0a4c" +content-hash = "bda6012611269d284f07ee0a469fac0fc588819c027a475527cc76ec38e7ac33" diff --git a/pyproject.toml b/pyproject.toml index a03388c..785ac22 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -20,7 +20,7 @@ rxn2sr = "sr_smiles.io.cli:main_rxn2sr" sr2rxn = "sr_smiles.io.cli:main_sr2rxn" [project.optional-dependencies] -rxnmapper = ["rxnmapper (>=0.4.2,<0.5.0)", "setuptools"] +rxnmapper = ["rxnmapper (>=0.4.2,<0.5.0)", "setuptools (<81)"] [build-system] requires = ["poetry-core>=2.0.0,<3.0.0"]