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"sha256:8e0977b45dc2875526d03c80b4fa75e8fd143177816d71bcc2954219790c4442"}, - {file = "wrapt_timeout_decorator-1.4.0.tar.gz", hash = "sha256:87ac314bc0f741e5aa86823d2d17da8b8e5ca1cf8497dbc42e4fd64d10141884"}, + {file = "wrapt_timeout_decorator-1.5.1-py3-none-any.whl", hash = "sha256:5b0c957da947f4ded2eaa7b36afe709c21ce1da3050fe9261a090ae0714d4641"}, + {file = "wrapt_timeout_decorator-1.5.1.tar.gz", hash = "sha256:00f15646db89c629aa1b1566f4c1cf00ae6da0beece2905039f1cd7a60506a67"}, ] [package.dependencies] @@ -2810,6 +2950,7 @@ test = ["black", "codecov", "coloredlogs", "coverage", "flake8", "mypy", "pytest name = "xxhash" version = "2.0.2" description = "Python binding for xxHash" +category = "main" optional = false python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*" files = [ @@ -2883,6 +3024,7 @@ files = [ name = "zipfile-deflate64" version = "0.2.0" description = "Extract Deflate64 ZIP archives with Python's zipfile API." +category = "main" optional = false python-versions = ">=3.6" files = [ @@ -2906,20 +3048,21 @@ files = [ [[package]] name = "zipp" -version = "3.17.0" +version = "3.20.0" description = "Backport of pathlib-compatible object wrapper for zip files" +category = "main" optional = false python-versions = ">=3.8" files = [ - {file = "zipp-3.17.0-py3-none-any.whl", hash = "sha256:0e923e726174922dce09c53c59ad483ff7bbb8e572e00c7f7c46b88556409f31"}, - {file = "zipp-3.17.0.tar.gz", hash = "sha256:84e64a1c28cf7e91ed2078bb8cc8c259cb19b76942096c8d7b84947690cabaf0"}, + {file = "zipp-3.20.0-py3-none-any.whl", hash = "sha256:58da6168be89f0be59beb194da1250516fdaa062ccebd30127ac65d30045e10d"}, + {file = "zipp-3.20.0.tar.gz", hash = "sha256:0145e43d89664cfe1a2e533adc75adafed82fe2da404b4bbb6b026c0157bdb31"}, ] [package.extras] -docs = ["furo", "jaraco.packaging (>=9.3)", "jaraco.tidelift (>=1.4)", "rst.linker (>=1.9)", "sphinx (<7.2.5)", "sphinx (>=3.5)", "sphinx-lint"] -testing = ["big-O", "jaraco.functools", "jaraco.itertools", "more-itertools", "pytest (>=6)", "pytest-black (>=0.3.7)", "pytest-checkdocs (>=2.4)", "pytest-cov", "pytest-enabler (>=2.2)", "pytest-ignore-flaky", "pytest-mypy (>=0.9.1)", "pytest-ruff"] +doc = ["furo", "jaraco.packaging (>=9.3)", "jaraco.tidelift (>=1.4)", "rst.linker (>=1.9)", "sphinx (>=3.5)", "sphinx-lint"] +test = ["big-O", "importlib-resources", "jaraco.functools", "jaraco.itertools", "jaraco.test", "more-itertools", "pytest (>=6,!=8.1.*)", "pytest-checkdocs (>=2.4)", "pytest-cov", "pytest-enabler (>=2.2)", "pytest-ignore-flaky", "pytest-mypy", "pytest-ruff (>=0.2.1)"] [metadata] lock-version = "2.0" python-versions = ">=3.9,<3.11" -content-hash = "13e7052f89483c07392ae9f47cce1fbff758c47cbf1b371f74f7257724bd389c" +content-hash = "4b6360898f7486f668f18573236f1de6284432cf7e02461320d5a0ed6128fa63" diff --git a/pyproject.toml b/pyproject.toml index e7543e7..5da3336 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -17,14 +17,15 @@ python = ">=3.9,<3.11" urllib3 = "<2.0" pandas = "^1.0.0" xxhash = "^2.0.0" -rdchiral = "^1.1.0" +rdchiral = "^1.1.0" PyYAML = "^6.0.1" swifter = "^1.0.9" metaflow = "^2.6.3" py7zr = "^0.18.7" Deprecated = "^1.2.13" wrapt-timeout-decorator = "^1.3.12" -rdkit = "^2022.3.3" +numpy = "^1.0.0" +rdkit = "^2023.9.1" cgrtools = "^4.1.35" scipy = "^1.11.4" diff --git a/tests/test_batch_utils.py b/tests/test_batch_utils.py index bee7183..ab77775 100644 --- a/tests/test_batch_utils.py +++ b/tests/test_batch_utils.py @@ -119,9 +119,9 @@ def test_combine_csv_batches(tmpdir): def test_combine_sparse_matrix_batches(tmpdir): filename1 = str(tmpdir / "temp.0.npz") - sparse.save_npz(filename1, sparse.csr_array([0, 0, 0, 1]), compressed=True) + sparse.save_npz(filename1, sparse.csr_array([[0, 0, 0, 1]]), compressed=True) filename2 = str(tmpdir / "temp.1.npz") - sparse.save_npz(filename2, sparse.csr_array([1, 1, 1, 0]), compressed=True) + sparse.save_npz(filename2, sparse.csr_array([[1, 1, 1, 0]]), compressed=True) filename = str(tmpdir / "temp.npz") assert os.path.exists(filename1)