rowan-python 3.0.3__tar.gz → 3.0.4__tar.gz

{rowan_python-3.0.3 → rowan_python-3.0.4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 3.0.3
+Version: 3.0.4
 Summary: Rowan Python Library
 Project-URL: Homepage, https://github.com/rowansci/rowan-client
 Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues

rowan_python-3.0.4/examples/descriptors.py

@@ -0,0 +1,25 @@
+"""
+Calculate molecular descriptors using the Rowan API.
+
+Computes molecular descriptors including COSMO descriptors (surface area,
+screening charge, dielectric energy, polar surface area) in water by default.
+
+See documentation at: https://docs.rowansci.com/science/workflows/descriptors
+"""
+
+import rowan
+
+# Set your API key or use the ROWAN_API_KEY environment variable
+# rowan.api_key = "rowan-sk..."
+folder = rowan.get_folder("examples")
+
+workflow = rowan.submit_descriptors_workflow(
+    initial_molecule=rowan.Molecule.from_smiles("CC(=O)Oc1ccccc1C(=O)O"),
+    name="Aspirin Descriptors",
+    folder=folder,
+)
+
+print(f"View workflow privately at: https://labs.rowansci.com/descriptors/{workflow.uuid}")
+result = workflow.result()
+print(result)
+# e.g. <DescriptorsResult n=1686>

{rowan_python-3.0.3 → rowan_python-3.0.4}/pixi.lock

@@ -18,15 +18,15 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.5.2-h3435931_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-15.2.0-he0feb66_18.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-15.2.0-he0feb66_18.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.2-hb03c661_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb03c661_1.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.52.0-hf4e2dac_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.0-hf4e2dac_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-15.2.0-h934c35e_18.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42-h5347b49_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_2.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.5-h2d0b736_3.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.1-h35e630c_1.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.14.3-h32b2ec7_101_cp314.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.2-h35e630c_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.14.4-habeac84_100_cp314.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.14-8_cp314.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-h853b02a_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h366c992_103.conda
@@ -40,7 +40,7 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/7e/f5/f66802a942d491edb555dd61e3a9961140fd64c90bce1eafd741609d334d/httpcore-1.0.9-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/2a/39/e50c7c3a983047577ee07d2a9e53faf5a69493943ec3f6a384bdc792deb2/httpx-0.28.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/0e/61/66938bbb5fc52dbdf84594873d5b51fb1f7c7794e9c0f5bd885f30bc507b/idna-3.11-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/d8/f4/5e52c7319b8087acef603ed6e50dc325c02eaa999355414830468611f13c/more_itertools-11.0.1-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/cb/98/6af411189d9413534c3eb691182bff1f5c6d44ed2f93f2edfe52a1bbceb8/more_itertools-11.0.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a0/c4/c2971a3ba4c6103a3d10c4b0f24f461ddc027f0f09763220cf35ca1401b3/nest_asyncio-1.6.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/98/7c/21252050676612625449b4807d6b695b9ce8a7c9e1c197ee6216c8a65c7c/numpy-2.4.4-cp314-cp314-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/11/8d/d2532ad2a603ca2b93ad9f5135732124e57811d0168155852f37fbce2458/pillow-12.2.0-cp314-cp314-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
@@ -49,7 +49,7 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/27/60/41cf00319d2a01946854e634f9a5791b0370c08bffbe4d094b0743213f6c/rdkit-2026.3.1-cp314-cp314-manylinux_2_28_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/d7/8e/7540e8a2036f79a125c1d2ebadf69ed7901608859186c856fa0388ef4197/requests-2.33.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/9d/76/f789f7a86709c6b087c5a2f52f911838cad707cc613162401badc665acfe/setuptools-82.0.1-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/4b/ee/0a6c3ab6fd471d8b948e715994d4036b21c77f24829e313ec48b08c0110e/stjames-0.0.177-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/02/e6/5d6c315b37e517dc93a09665c3e3f88e68f1d2cdd120edf3b093f7d461b2/stjames-0.0.180-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/18/67/36e9267722cc04a6b9f15c7f3441c2363321a3ea07da7ae0c0707beb2a9c/typing_extensions-4.15.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/dc/9b/47798a6c91d8bdb567fe2698fe81e0c6b7cb7ef4d13da4114b41d239f65d/typing_inspection-0.4.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/39/08/aaaad47bc4e9dc8c725e68f9d04865dbcb2052843ff09c97b08904852d84/urllib3-2.6.3-py3-none-any.whl
@@ -57,16 +57,15 @@ environments:
       osx-arm64:
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-hd037594_9.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.2.25-hbd8a1cb_0.conda
-      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/icu-78.3-hef89b57_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libexpat-2.7.5-hf6b4638_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.5.2-hcf2aa1b_0.conda
-      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.2-h8088a28_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.3-h8088a28_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libmpdec-4.0.0-h84a0fba_1.conda
-      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.52.0-h1ae2325_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.53.0-h1b79a29_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzlib-1.3.2-h8088a28_2.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ncurses-6.5-h5e97a16_3.conda
-      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.1-hd24854e_1.conda
-      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.14.3-h4c637c5_101_cp314.conda
+      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.2-hd24854e_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.14.4-h4c637c5_100_cp314.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.14-8_cp314.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/readline-8.3-h46df422_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tk-8.6.13-h010d191_3.conda
@@ -80,7 +79,7 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/7e/f5/f66802a942d491edb555dd61e3a9961140fd64c90bce1eafd741609d334d/httpcore-1.0.9-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/2a/39/e50c7c3a983047577ee07d2a9e53faf5a69493943ec3f6a384bdc792deb2/httpx-0.28.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/0e/61/66938bbb5fc52dbdf84594873d5b51fb1f7c7794e9c0f5bd885f30bc507b/idna-3.11-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/d8/f4/5e52c7319b8087acef603ed6e50dc325c02eaa999355414830468611f13c/more_itertools-11.0.1-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/cb/98/6af411189d9413534c3eb691182bff1f5c6d44ed2f93f2edfe52a1bbceb8/more_itertools-11.0.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a0/c4/c2971a3ba4c6103a3d10c4b0f24f461ddc027f0f09763220cf35ca1401b3/nest_asyncio-1.6.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/4c/39/8a320264a84404c74cc7e79715de85d6130fa07a0898f67fb5cd5bd79908/numpy-2.4.4-cp314-cp314-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/ba/8c/1a9e46228571de18f8e28f16fabdfc20212a5d019f3e3303452b3f0a580d/pillow-12.2.0-cp314-cp314-macosx_11_0_arm64.whl
@@ -89,7 +88,7 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/6a/a4/c05a31806eaf366af246903230fe441cef8b7949cc4592656025ac8975e6/rdkit-2026.3.1-cp314-cp314-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/d7/8e/7540e8a2036f79a125c1d2ebadf69ed7901608859186c856fa0388ef4197/requests-2.33.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/9d/76/f789f7a86709c6b087c5a2f52f911838cad707cc613162401badc665acfe/setuptools-82.0.1-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/4b/ee/0a6c3ab6fd471d8b948e715994d4036b21c77f24829e313ec48b08c0110e/stjames-0.0.177-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/02/e6/5d6c315b37e517dc93a09665c3e3f88e68f1d2cdd120edf3b093f7d461b2/stjames-0.0.180-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/18/67/36e9267722cc04a6b9f15c7f3441c2363321a3ea07da7ae0c0707beb2a9c/typing_extensions-4.15.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/dc/9b/47798a6c91d8bdb567fe2698fe81e0c6b7cb7ef4d13da4114b41d239f65d/typing_inspection-0.4.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/39/08/aaaad47bc4e9dc8c725e68f9d04865dbcb2052843ff09c97b08904852d84/urllib3-2.6.3-py3-none-any.whl
@@ -112,15 +111,15 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.5.2-h3435931_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-15.2.0-he0feb66_18.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-15.2.0-he0feb66_18.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.2-hb03c661_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb03c661_1.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.52.0-hf4e2dac_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.0-hf4e2dac_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-15.2.0-h934c35e_18.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42-h5347b49_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_2.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.5-h2d0b736_3.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.1-h35e630c_1.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.14.3-h32b2ec7_101_cp314.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.2-h35e630c_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.14.4-habeac84_100_cp314.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.14-8_cp314.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-h853b02a_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h366c992_103.conda
@@ -154,7 +153,7 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/d9/33/1f075bf72b0b747cb3288d011319aaf64083cf2efef8354174e3ed4540e2/ipython_pygments_lexers-1.1.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/c0/5a/9cac0c82afec3d09ccd97c8b6502d48f165f9124db81b4bcb90b4af974ee/jedi-0.19.2-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/62/a1/3d680cbfd5f4b8f15abc1d571870c5fc3e594bb582bc3b64ea099db13e56/jinja2-3.1.6-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/d1/96/ef04902aad1424fd7299b62d1890e803e6ab4018c3044dca5922319c4b97/librt-0.8.1-cp314-cp314-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl
+      - pypi: https://files.pythonhosted.org/packages/f2/94/a2025fe442abedf8b038038dab3dba942009ad42b38ea064a1a9e6094241/librt-0.9.0-cp314-cp314-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/de/1f/77fa3081e4f66ca3576c896ae5d31c3002ac6607f9747d2e3aa49227e464/markdown-3.10.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/41/3c/a36c2450754618e62008bf7435ccb0f88053e07592e6028a34776213d877/markupsafe-3.0.3-cp314-cp314-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/af/33/ee4519fa02ed11a94aef9559552f3b17bb863f2ecfe1a35dc7f548cde231/matplotlib_inline-0.2.1-py3-none-any.whl
@@ -166,7 +165,7 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/5b/54/662a4743aa81d9582ee9339d4ffa3c8fd40a4965e033d77b9da9774d3960/mkdocs_material_extensions-1.3.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/04/41/1cf02e3df279d2dd846a1bf235a928254eba9006dd22b4a14caa71aed0f7/mkdocstrings-1.0.3-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/32/28/79f0f8de97cce916d5ae88a7bee1ad724855e83e6019c0b4d5b3fabc80f3/mkdocstrings_python-2.0.3-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/d8/f4/5e52c7319b8087acef603ed6e50dc325c02eaa999355414830468611f13c/more_itertools-11.0.1-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/cb/98/6af411189d9413534c3eb691182bff1f5c6d44ed2f93f2edfe52a1bbceb8/more_itertools-11.0.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/6b/8d/93491ff7b79419edc7eabf95cb3b3f7490e2e574b2855c7c7e7394ff933f/mypy-1.20.0-cp314-cp314-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a0/c4/c2971a3ba4c6103a3d10c4b0f24f461ddc027f0f09763220cf35ca1401b3/nest_asyncio-1.6.0-py3-none-any.whl
@@ -178,7 +177,7 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/ef/3c/2c197d226f9ea224a9ab8d197933f9da0ae0aac5b6e0f884e2b8d9c8e9f7/pathspec-1.0.4-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/9e/c3/059298687310d527a58bb01f3b1965787ee3b40dce76752eda8b44e9a2c5/pexpect-4.9.0-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/11/8d/d2532ad2a603ca2b93ad9f5135732124e57811d0168155852f37fbce2458/pillow-12.2.0-cp314-cp314-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
-      - pypi: https://files.pythonhosted.org/packages/63/d7/97f7e3a6abb67d8080dd406fd4df842c2be0efaf712d1c899c32a075027c/platformdirs-4.9.4-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/75/a6/a0a304dc33b49145b21f4808d763822111e67d1c3a32b524a1baf947b6e1/platformdirs-4.9.6-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/54/20/4d324d65cc6d9205fabedc306948156824eb9f0ee1633355a8f7ec5c66bf/pluggy-1.6.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/5d/19/fd3ef348460c80af7bb4669ea7926651d1f95c23ff2df18b9d24bab4f3fa/pre_commit-4.5.1-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/84/03/0d3ce49e2505ae70cf43bc5bb3033955d2fc9f932163e84dc0779cc47f48/prompt_toolkit-3.0.52-py3-none-any.whl
@@ -188,42 +187,41 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/4c/d2/ef2074dc020dd6e109611a8be4449b98cd25e1b9b8a303c2f0fca2f2bcf7/pydantic_core-2.41.5-cp314-cp314-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/f4/7e/a72dd26f3b0f4f2bf1dd8923c85f7ceb43172af56d63c7383eb62b332364/pygments-2.20.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/f7/27/a2fc51a4a122dfd1015e921ae9d22fee3d20b0b8080d9a704578bf9deece/pymdown_extensions-10.21.2-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/3b/ab/b3226f0bd7cdcf710fbede2b3548584366da3b19b5021e74f5bde2a8fa3f/pytest-9.0.2-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/d4/24/a372aaf5c9b7208e7112038812994107bc65a84cd00e0354a88c2c77a617/pytest-9.0.3-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/9d/7a/d968e294073affff457b041c2be9868a40c1c71f4a35fcc1e45e5493067b/pytest_cov-7.1.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/ec/57/56b9bcc3c9c6a792fcbaf139543cee77261f3651ca9da0c93f5c1221264b/python_dateutil-2.9.0.post0-py2.py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/67/0f/019d3949a40280f6193b62bc010177d4ce702d0fce424322286488569cd3/python_discovery-1.2.1-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/d8/db/795879cc3ddfe338599bddea6388cc5100b088db0a4caf6e6c1af1c27e04/python_discovery-1.2.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/0b/d7/1959b9648791274998a9c3526f6d0ec8fd2233e4d4acce81bbae76b44b2a/python_dotenv-1.2.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/88/f9/16491d7ed2a919954993e48aa941b200f38040928474c9e85ea9e64222c3/pyyaml-6.0.3-cp314-cp314-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/04/11/432f32f8097b03e3cd5fe57e88efb685d964e2e5178a48ed61e841f7fdce/pyyaml_env_tag-1.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/27/60/41cf00319d2a01946854e634f9a5791b0370c08bffbe4d094b0743213f6c/rdkit-2026.3.1-cp314-cp314-manylinux_2_28_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/d7/8e/7540e8a2036f79a125c1d2ebadf69ed7901608859186c856fa0388ef4197/requests-2.33.1-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/ff/6b/a1548ac378a78332a4c3dcf4a134c2475a36d2a22ddfa272acd574140b50/ruff-0.15.9-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
+      - pypi: https://files.pythonhosted.org/packages/bc/bb/7ddb00a83760ff4a83c4e2fc231fd63937cc7317c10c82f583302e0f6586/ruff-0.15.10-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/9d/76/f789f7a86709c6b087c5a2f52f911838cad707cc613162401badc665acfe/setuptools-82.0.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/b7/ce/149a00dd41f10bc29e5921b496af8b574d8413afcd5e30dfa0ed46c2cc5e/six-1.17.0-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/f1/7b/ce1eafaf1a76852e2ec9b22edecf1daa58175c090266e9f6c64afcd81d91/stack_data-0.6.3-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/4b/ee/0a6c3ab6fd471d8b948e715994d4036b21c77f24829e313ec48b08c0110e/stjames-0.0.177-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/02/e6/5d6c315b37e517dc93a09665c3e3f88e68f1d2cdd120edf3b093f7d461b2/stjames-0.0.180-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/00/c0/8f5d070730d7836adc9c9b6408dec68c6ced86b304a9b26a14df072a6e8c/traitlets-5.14.3-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/18/67/36e9267722cc04a6b9f15c7f3441c2363321a3ea07da7ae0c0707beb2a9c/typing_extensions-4.15.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/dc/9b/47798a6c91d8bdb567fe2698fe81e0c6b7cb7ef4d13da4114b41d239f65d/typing_inspection-0.4.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/39/08/aaaad47bc4e9dc8c725e68f9d04865dbcb2052843ff09c97b08904852d84/urllib3-2.6.3-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/c6/59/7d02447a55b2e55755011a647479041bc92a82e143f96a8195cb33bd0a1c/virtualenv-21.2.0-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/20/0e/f083a76cb590e60dff3868779558eefefb8dfb7c9ed020babc7aa014ccbf/virtualenv-21.2.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/b5/e8/dbf020b4d98251a9860752a094d09a65e1b436ad181faf929983f697048f/watchdog-6.0.0-py3-none-manylinux2014_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/68/5a/199c59e0a824a3db2b89c5d2dade7ab5f9624dbf6448dc291b46d5ec94d3/wcwidth-0.6.0-py3-none-any.whl
       - pypi: ./
       osx-arm64:
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-hd037594_9.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.2.25-hbd8a1cb_0.conda
-      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/icu-78.3-hef89b57_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libexpat-2.7.5-hf6b4638_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.5.2-hcf2aa1b_0.conda
-      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.2-h8088a28_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.3-h8088a28_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libmpdec-4.0.0-h84a0fba_1.conda
-      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.52.0-h1ae2325_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.53.0-h1b79a29_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzlib-1.3.2-h8088a28_2.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ncurses-6.5-h5e97a16_3.conda
-      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.1-hd24854e_1.conda
-      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.14.3-h4c637c5_101_cp314.conda
+      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.2-hd24854e_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.14.4-h4c637c5_100_cp314.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.14-8_cp314.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/readline-8.3-h46df422_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tk-8.6.13-h010d191_3.conda
@@ -257,7 +255,7 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/d9/33/1f075bf72b0b747cb3288d011319aaf64083cf2efef8354174e3ed4540e2/ipython_pygments_lexers-1.1.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/c0/5a/9cac0c82afec3d09ccd97c8b6502d48f165f9124db81b4bcb90b4af974ee/jedi-0.19.2-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/62/a1/3d680cbfd5f4b8f15abc1d571870c5fc3e594bb582bc3b64ea099db13e56/jinja2-3.1.6-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/1b/18/25e991cd5640c9fb0f8d91b18797b29066b792f17bf8493da183bf5caabe/librt-0.8.1-cp314-cp314-macosx_11_0_arm64.whl
+      - pypi: https://files.pythonhosted.org/packages/f3/ad/23399bdcb7afca819acacdef31b37ee59de261bd66b503a7995c03c4b0dc/librt-0.9.0-cp314-cp314-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/de/1f/77fa3081e4f66ca3576c896ae5d31c3002ac6607f9747d2e3aa49227e464/markdown-3.10.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/b5/64/7660f8a4a8e53c924d0fa05dc3a55c9cee10bbd82b11c5afb27d44b096ce/markupsafe-3.0.3-cp314-cp314-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/af/33/ee4519fa02ed11a94aef9559552f3b17bb863f2ecfe1a35dc7f548cde231/matplotlib_inline-0.2.1-py3-none-any.whl
@@ -269,7 +267,7 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/5b/54/662a4743aa81d9582ee9339d4ffa3c8fd40a4965e033d77b9da9774d3960/mkdocs_material_extensions-1.3.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/04/41/1cf02e3df279d2dd846a1bf235a928254eba9006dd22b4a14caa71aed0f7/mkdocstrings-1.0.3-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/32/28/79f0f8de97cce916d5ae88a7bee1ad724855e83e6019c0b4d5b3fabc80f3/mkdocstrings_python-2.0.3-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/d8/f4/5e52c7319b8087acef603ed6e50dc325c02eaa999355414830468611f13c/more_itertools-11.0.1-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/cb/98/6af411189d9413534c3eb691182bff1f5c6d44ed2f93f2edfe52a1bbceb8/more_itertools-11.0.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/7d/c5/5fe9d8a729dd9605064691816243ae6c49fde0bd28f6e5e17f6a24203c43/mypy-1.20.0-cp314-cp314-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a0/c4/c2971a3ba4c6103a3d10c4b0f24f461ddc027f0f09763220cf35ca1401b3/nest_asyncio-1.6.0-py3-none-any.whl
@@ -281,7 +279,7 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/ef/3c/2c197d226f9ea224a9ab8d197933f9da0ae0aac5b6e0f884e2b8d9c8e9f7/pathspec-1.0.4-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/9e/c3/059298687310d527a58bb01f3b1965787ee3b40dce76752eda8b44e9a2c5/pexpect-4.9.0-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/ba/8c/1a9e46228571de18f8e28f16fabdfc20212a5d019f3e3303452b3f0a580d/pillow-12.2.0-cp314-cp314-macosx_11_0_arm64.whl
-      - pypi: https://files.pythonhosted.org/packages/63/d7/97f7e3a6abb67d8080dd406fd4df842c2be0efaf712d1c899c32a075027c/platformdirs-4.9.4-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/75/a6/a0a304dc33b49145b21f4808d763822111e67d1c3a32b524a1baf947b6e1/platformdirs-4.9.6-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/54/20/4d324d65cc6d9205fabedc306948156824eb9f0ee1633355a8f7ec5c66bf/pluggy-1.6.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/5d/19/fd3ef348460c80af7bb4669ea7926651d1f95c23ff2df18b9d24bab4f3fa/pre_commit-4.5.1-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/84/03/0d3ce49e2505ae70cf43bc5bb3033955d2fc9f932163e84dc0779cc47f48/prompt_toolkit-3.0.52-py3-none-any.whl
@@ -291,26 +289,26 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/74/1a/145646e5687e8d9a1e8d09acb278c8535ebe9e972e1f162ed338a622f193/pydantic_core-2.41.5-cp314-cp314-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/f4/7e/a72dd26f3b0f4f2bf1dd8923c85f7ceb43172af56d63c7383eb62b332364/pygments-2.20.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/f7/27/a2fc51a4a122dfd1015e921ae9d22fee3d20b0b8080d9a704578bf9deece/pymdown_extensions-10.21.2-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/3b/ab/b3226f0bd7cdcf710fbede2b3548584366da3b19b5021e74f5bde2a8fa3f/pytest-9.0.2-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/d4/24/a372aaf5c9b7208e7112038812994107bc65a84cd00e0354a88c2c77a617/pytest-9.0.3-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/9d/7a/d968e294073affff457b041c2be9868a40c1c71f4a35fcc1e45e5493067b/pytest_cov-7.1.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/ec/57/56b9bcc3c9c6a792fcbaf139543cee77261f3651ca9da0c93f5c1221264b/python_dateutil-2.9.0.post0-py2.py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/67/0f/019d3949a40280f6193b62bc010177d4ce702d0fce424322286488569cd3/python_discovery-1.2.1-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/d8/db/795879cc3ddfe338599bddea6388cc5100b088db0a4caf6e6c1af1c27e04/python_discovery-1.2.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/0b/d7/1959b9648791274998a9c3526f6d0ec8fd2233e4d4acce81bbae76b44b2a/python_dotenv-1.2.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/bd/9c/4d95bb87eb2063d20db7b60faa3840c1b18025517ae857371c4dd55a6b3a/pyyaml-6.0.3-cp314-cp314-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/04/11/432f32f8097b03e3cd5fe57e88efb685d964e2e5178a48ed61e841f7fdce/pyyaml_env_tag-1.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/6a/a4/c05a31806eaf366af246903230fe441cef8b7949cc4592656025ac8975e6/rdkit-2026.3.1-cp314-cp314-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/d7/8e/7540e8a2036f79a125c1d2ebadf69ed7901608859186c856fa0388ef4197/requests-2.33.1-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/ca/25/de55f52ab5535d12e7aaba1de37a84be6179fb20bddcbe71ec091b4a3243/ruff-0.15.9-py3-none-macosx_11_0_arm64.whl
+      - pypi: https://files.pythonhosted.org/packages/f2/c0/4ac978fe874d0618c7da647862afe697b281c2806f13ce904ad652fa87e4/ruff-0.15.10-py3-none-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/9d/76/f789f7a86709c6b087c5a2f52f911838cad707cc613162401badc665acfe/setuptools-82.0.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/b7/ce/149a00dd41f10bc29e5921b496af8b574d8413afcd5e30dfa0ed46c2cc5e/six-1.17.0-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/f1/7b/ce1eafaf1a76852e2ec9b22edecf1daa58175c090266e9f6c64afcd81d91/stack_data-0.6.3-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/4b/ee/0a6c3ab6fd471d8b948e715994d4036b21c77f24829e313ec48b08c0110e/stjames-0.0.177-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/02/e6/5d6c315b37e517dc93a09665c3e3f88e68f1d2cdd120edf3b093f7d461b2/stjames-0.0.180-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/00/c0/8f5d070730d7836adc9c9b6408dec68c6ced86b304a9b26a14df072a6e8c/traitlets-5.14.3-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/18/67/36e9267722cc04a6b9f15c7f3441c2363321a3ea07da7ae0c0707beb2a9c/typing_extensions-4.15.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/dc/9b/47798a6c91d8bdb567fe2698fe81e0c6b7cb7ef4d13da4114b41d239f65d/typing_inspection-0.4.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/39/08/aaaad47bc4e9dc8c725e68f9d04865dbcb2052843ff09c97b08904852d84/urllib3-2.6.3-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/c6/59/7d02447a55b2e55755011a647479041bc92a82e143f96a8195cb33bd0a1c/virtualenv-21.2.0-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/20/0e/f083a76cb590e60dff3868779558eefefb8dfb7c9ed020babc7aa014ccbf/virtualenv-21.2.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/db/7d/7f3d619e951c88ed75c6037b246ddcf2d322812ee8ea189be89511721d54/watchdog-6.0.0.tar.gz
       - pypi: https://files.pythonhosted.org/packages/68/5a/199c59e0a824a3db2b89c5d2dade7ab5f9624dbf6448dc291b46d5ec94d3/wcwidth-0.6.0-py3-none-any.whl
       - pypi: ./
@@ -555,16 +553,6 @@ packages:
   purls: []
   size: 12723451
   timestamp: 1773822285671
-- conda: https://conda.anaconda.org/conda-forge/osx-arm64/icu-78.3-hef89b57_0.conda
-  sha256: 3a7907a17e9937d3a46dfd41cffaf815abad59a569440d1e25177c15fd0684e5
-  md5: f1182c91c0de31a7abd40cedf6a5ebef
-  depends:
-  - __osx >=11.0
-  license: MIT
-  license_family: MIT
-  purls: []
-  size: 12361647
-  timestamp: 1773822915649
 - pypi: https://files.pythonhosted.org/packages/46/33/92ef41c6fad0233e41d3d84ba8e8ad18d1780f1e5d99b3c683e6d7f98b63/identify-2.6.18-py2.py3-none-any.whl
   name: identify
   version: 2.6.18
@@ -771,29 +759,29 @@ packages:
   purls: []
   size: 603262
   timestamp: 1771378117851
-- conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.2-hb03c661_0.conda
-  sha256: 755c55ebab181d678c12e49cced893598f2bab22d582fbbf4d8b83c18be207eb
-  md5: c7c83eecbb72d88b940c249af56c8b17
+- conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_0.conda
+  sha256: ec30e52a3c1bf7d0425380a189d209a52baa03f22fb66dd3eb587acaa765bd6d
+  md5: b88d90cad08e6bc8ad540cb310a761fb
   depends:
   - __glibc >=2.17,<3.0.a0
   - libgcc >=14
   constrains:
-  - xz 5.8.2.*
+  - xz 5.8.3.*
   license: 0BSD
   purls: []
-  size: 113207
-  timestamp: 1768752626120
-- conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.2-h8088a28_0.conda
-  sha256: 7bfc7ffb2d6a9629357a70d4eadeadb6f88fa26ebc28f606b1c1e5e5ed99dc7e
-  md5: 009f0d956d7bfb00de86901d16e486c7
+  size: 113478
+  timestamp: 1775825492909
+- conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.3-h8088a28_0.conda
+  sha256: 34878d87275c298f1a732c6806349125cebbf340d24c6c23727268184bba051e
+  md5: b1fd823b5ae54fbec272cea0811bd8a9
   depends:
   - __osx >=11.0
   constrains:
-  - xz 5.8.2.*
+  - xz 5.8.3.*
   license: 0BSD
   purls: []
-  size: 92242
-  timestamp: 1768752982486
+  size: 92472
+  timestamp: 1775825802659
 - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb03c661_1.conda
   sha256: fe171ed5cf5959993d43ff72de7596e8ac2853e9021dec0344e583734f1e0843
   md5: 2c21e66f50753a083cbe6b80f38268fa
@@ -815,39 +803,38 @@ packages:
   purls: []
   size: 73690
   timestamp: 1769482560514
-- pypi: https://files.pythonhosted.org/packages/1b/18/25e991cd5640c9fb0f8d91b18797b29066b792f17bf8493da183bf5caabe/librt-0.8.1-cp314-cp314-macosx_11_0_arm64.whl
+- pypi: https://files.pythonhosted.org/packages/f2/94/a2025fe442abedf8b038038dab3dba942009ad42b38ea064a1a9e6094241/librt-0.9.0-cp314-cp314-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl
   name: librt
-  version: 0.8.1
-  sha256: 228c2409c079f8c11fb2e5d7b277077f694cb93443eb760e00b3b83cb8b3176c
+  version: 0.9.0
+  sha256: f3fd278f5e6bf7c75ccd6d12344eb686cc020712683363b66f46ac79d37c799f
   requires_python: '>=3.9'
-- pypi: https://files.pythonhosted.org/packages/d1/96/ef04902aad1424fd7299b62d1890e803e6ab4018c3044dca5922319c4b97/librt-0.8.1-cp314-cp314-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl
+- pypi: https://files.pythonhosted.org/packages/f3/ad/23399bdcb7afca819acacdef31b37ee59de261bd66b503a7995c03c4b0dc/librt-0.9.0-cp314-cp314-macosx_11_0_arm64.whl
   name: librt
-  version: 0.8.1
-  sha256: 6b1977c4ea97ce5eb7755a78fae68d87e4102e4aaf54985e8b56806849cc06a3
+  version: 0.9.0
+  sha256: 1c587494461ebd42229d0f1739f3aa34237dd9980623ecf1be8d3bcba79f4499
   requires_python: '>=3.9'
-- conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.52.0-hf4e2dac_0.conda
-  sha256: d716847b7deca293d2e49ed1c8ab9e4b9e04b9d780aea49a97c26925b28a7993
-  md5: fd893f6a3002a635b5e50ceb9dd2c0f4
+- conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.0-hf4e2dac_0.conda
+  sha256: ec37c79f737933bbac965f5dc0f08ef2790247129a84bb3114fad4900adce401
+  md5: 810d83373448da85c3f673fbcb7ad3a3
   depends:
   - __glibc >=2.17,<3.0.a0
-  - icu >=78.2,<79.0a0
+  - icu >=78.3,<79.0a0
   - libgcc >=14
-  - libzlib >=1.3.1,<2.0a0
+  - libzlib >=1.3.2,<2.0a0
   license: blessing
   purls: []
-  size: 951405
-  timestamp: 1772818874251
-- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.52.0-h1ae2325_0.conda
-  sha256: beb0fd5594d6d7c7cd42c992b6bb4d66cbb39d6c94a8234f15956da99a04306c
-  md5: f6233a3fddc35a2ec9f617f79d6f3d71
+  size: 958864
+  timestamp: 1775753750179
+- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.53.0-h1b79a29_0.conda
+  sha256: 1a9d1e3e18dbb0b87cff3b40c3e42703730d7ac7ee9b9322c2682196a81ba0c3
+  md5: 8423c008105df35485e184066cad4566
   depends:
   - __osx >=11.0
-  - icu >=78.2,<79.0a0
-  - libzlib >=1.3.1,<2.0a0
+  - libzlib >=1.3.2,<2.0a0
   license: blessing
   purls: []
-  size: 918420
-  timestamp: 1772819478684
+  size: 920039
+  timestamp: 1775754485962
 - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-15.2.0-h934c35e_18.conda
   sha256: 78668020064fdaa27e9ab65cd2997e2c837b564ab26ce3bf0e58a2ce1a525c6e
   md5: 1b08cd684f34175e4514474793d44bcb
@@ -1047,10 +1034,10 @@ packages:
   - griffelib>=2.0
   - typing-extensions>=4.0 ; python_full_version < '3.11'
   requires_python: '>=3.10'
-- pypi: https://files.pythonhosted.org/packages/d8/f4/5e52c7319b8087acef603ed6e50dc325c02eaa999355414830468611f13c/more_itertools-11.0.1-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/cb/98/6af411189d9413534c3eb691182bff1f5c6d44ed2f93f2edfe52a1bbceb8/more_itertools-11.0.2-py3-none-any.whl
   name: more-itertools
-  version: 11.0.1
-  sha256: eaf287826069452a8f61026c597eae2428b2d1ba2859083abbf240b46842ce6d
+  version: 11.0.2
+  sha256: 6e35b35f818b01f691643c6c611bc0902f2e92b46c18fffa77ae1e7c46e912e4
   requires_python: '>=3.10'
 - pypi: https://files.pythonhosted.org/packages/6b/8d/93491ff7b79419edc7eabf95cb3b3f7490e2e574b2855c7c7e7394ff933f/mypy-1.20.0-cp314-cp314-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl
   name: mypy
@@ -1130,9 +1117,9 @@ packages:
   version: 2.4.4
   sha256: 27a8d92cd10f1382a67d7cf4db7ce18341b66438bdd9f691d7b0e48d104c2a9d
   requires_python: '>=3.11'
-- conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.1-h35e630c_1.conda
-  sha256: 44c877f8af015332a5d12f5ff0fb20ca32f896526a7d0cdb30c769df1144fb5c
-  md5: f61eb8cd60ff9057122a3d338b99c00f
+- conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.2-h35e630c_0.conda
+  sha256: c0ef482280e38c71a08ad6d71448194b719630345b0c9c60744a2010e8a8e0cb
+  md5: da1b85b6a87e141f5140bb9924cecab0
   depends:
   - __glibc >=2.17,<3.0.a0
   - ca-certificates
@@ -1140,19 +1127,19 @@ packages:
   license: Apache-2.0
   license_family: Apache
   purls: []
-  size: 3164551
-  timestamp: 1769555830639
-- conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.1-hd24854e_1.conda
-  sha256: 361f5c5e60052abc12bdd1b50d7a1a43e6a6653aab99a2263bf2288d709dcf67
-  md5: f4f6ad63f98f64191c3e77c5f5f29d76
+  size: 3167099
+  timestamp: 1775587756857
+- conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.2-hd24854e_0.conda
+  sha256: c91bf510c130a1ea1b6ff023e28bac0ccaef869446acd805e2016f69ebdc49ea
+  md5: 25dcccd4f80f1638428613e0d7c9b4e1
   depends:
   - __osx >=11.0
   - ca-certificates
   license: Apache-2.0
   license_family: Apache
   purls: []
-  size: 3104268
-  timestamp: 1769556384749
+  size: 3106008
+  timestamp: 1775587972483
 - pypi: https://files.pythonhosted.org/packages/b7/b9/c538f279a4e237a006a2c98387d081e9eb060d203d8ed34467cc0f0b9b53/packaging-26.0-py3-none-any.whl
   name: packaging
   version: '26.0'
@@ -1258,10 +1245,10 @@ packages:
   - trove-classifiers>=2024.10.12 ; extra == 'tests'
   - defusedxml ; extra == 'xmp'
   requires_python: '>=3.10'
-- pypi: https://files.pythonhosted.org/packages/63/d7/97f7e3a6abb67d8080dd406fd4df842c2be0efaf712d1c899c32a075027c/platformdirs-4.9.4-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/75/a6/a0a304dc33b49145b21f4808d763822111e67d1c3a32b524a1baf947b6e1/platformdirs-4.9.6-py3-none-any.whl
   name: platformdirs
-  version: 4.9.4
-  sha256: 68a9a4619a666ea6439f2ff250c12a853cd1cbd5158d258bd824a7df6be2f868
+  version: 4.9.6
+  sha256: e61adb1d5e5cb3441b4b7710bea7e4c12250ca49439228cc1021c00dcfac0917
   requires_python: '>=3.10'
 - pypi: https://files.pythonhosted.org/packages/54/20/4d324d65cc6d9205fabedc306948156824eb9f0ee1633355a8f7ec5c66bf/pluggy-1.6.0-py3-none-any.whl
   name: pluggy
@@ -1344,10 +1331,10 @@ packages:
   - pyyaml
   - pygments>=2.19.1 ; extra == 'extra'
   requires_python: '>=3.9'
-- pypi: https://files.pythonhosted.org/packages/3b/ab/b3226f0bd7cdcf710fbede2b3548584366da3b19b5021e74f5bde2a8fa3f/pytest-9.0.2-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/d4/24/a372aaf5c9b7208e7112038812994107bc65a84cd00e0354a88c2c77a617/pytest-9.0.3-py3-none-any.whl
   name: pytest
-  version: 9.0.2
-  sha256: 711ffd45bf766d5264d487b917733b453d917afd2b0ad65223959f59089f875b
+  version: 9.0.3
+  sha256: 2c5efc453d45394fdd706ade797c0a81091eccd1d6e4bccfcd476e2b8e0ab5d9
   requires_dist:
   - colorama>=0.4 ; sys_platform == 'win32'
   - exceptiongroup>=1 ; python_full_version < '3.11'
@@ -1376,24 +1363,24 @@ packages:
   - pytest-xdist ; extra == 'testing'
   - virtualenv ; extra == 'testing'
   requires_python: '>=3.9'
-- conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.14.3-h32b2ec7_101_cp314.conda
-  build_number: 101
-  sha256: cb0628c5f1732f889f53a877484da98f5a0e0f47326622671396fb4f2b0cd6bd
-  md5: c014ad06e60441661737121d3eae8a60
+- conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.14.4-habeac84_100_cp314.conda
+  build_number: 100
+  sha256: dec247c5badc811baa34d6085df9d0465535883cf745e22e8d79092ad54a3a7b
+  md5: a443f87920815d41bfe611296e507995
   depends:
   - __glibc >=2.17,<3.0.a0
   - bzip2 >=1.0.8,<2.0a0
   - ld_impl_linux-64 >=2.36.1
-  - libexpat >=2.7.3,<3.0a0
+  - libexpat >=2.7.5,<3.0a0
   - libffi >=3.5.2,<3.6.0a0
   - libgcc >=14
   - liblzma >=5.8.2,<6.0a0
   - libmpdec >=4.0.0,<5.0a0
-  - libsqlite >=3.51.2,<4.0a0
-  - libuuid >=2.41.3,<3.0a0
-  - libzlib >=1.3.1,<2.0a0
+  - libsqlite >=3.52.0,<4.0a0
+  - libuuid >=2.42,<3.0a0
+  - libzlib >=1.3.2,<2.0a0
   - ncurses >=6.5,<7.0a0
-  - openssl >=3.5.5,<4.0a0
+  - openssl >=3.5.6,<4.0a0
   - python_abi 3.14.* *_cp314
   - readline >=8.3,<9.0a0
   - tk >=8.6.13,<8.7.0a0
@@ -1401,24 +1388,24 @@ packages:
   - zstd >=1.5.7,<1.6.0a0
   license: Python-2.0
   purls: []
-  size: 36702440
-  timestamp: 1770675584356
+  size: 36705460
+  timestamp: 1775614357822
   python_site_packages_path: lib/python3.14/site-packages
-- conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.14.3-h4c637c5_101_cp314.conda
-  build_number: 101
-  sha256: fccce2af62d11328d232df9f6bbf63464fd45f81f718c661757f9c628c4378ce
-  md5: 753c8d0447677acb7ddbcc6e03e82661
+- conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.14.4-h4c637c5_100_cp314.conda
+  build_number: 100
+  sha256: 27e7d6cbe021f37244b643f06a98e46767255f7c2907108dd3736f042757ddad
+  md5: e1bc5a3015a4bbeb304706dba5a32b7f
   depends:
   - __osx >=11.0
   - bzip2 >=1.0.8,<2.0a0
-  - libexpat >=2.7.3,<3.0a0
+  - libexpat >=2.7.5,<3.0a0
   - libffi >=3.5.2,<3.6.0a0
   - liblzma >=5.8.2,<6.0a0
   - libmpdec >=4.0.0,<5.0a0
-  - libsqlite >=3.51.2,<4.0a0
-  - libzlib >=1.3.1,<2.0a0
+  - libsqlite >=3.52.0,<4.0a0
+  - libzlib >=1.3.2,<2.0a0
   - ncurses >=6.5,<7.0a0
-  - openssl >=3.5.5,<4.0a0
+  - openssl >=3.5.6,<4.0a0
   - python_abi 3.14.* *_cp314
   - readline >=8.3,<9.0a0
   - tk >=8.6.13,<8.7.0a0
@@ -1426,8 +1413,8 @@ packages:
   - zstd >=1.5.7,<1.6.0a0
   license: Python-2.0
   purls: []
-  size: 13522698
-  timestamp: 1770675365241
+  size: 13533346
+  timestamp: 1775616188373
   python_site_packages_path: lib/python3.14/site-packages
 - pypi: https://files.pythonhosted.org/packages/ec/57/56b9bcc3c9c6a792fcbaf139543cee77261f3651ca9da0c93f5c1221264b/python_dateutil-2.9.0.post0-py2.py3-none-any.whl
   name: python-dateutil
@@ -1436,10 +1423,10 @@ packages:
   requires_dist:
   - six>=1.5
   requires_python: '>=2.7,!=3.0.*,!=3.1.*,!=3.2.*'
-- pypi: https://files.pythonhosted.org/packages/67/0f/019d3949a40280f6193b62bc010177d4ce702d0fce424322286488569cd3/python_discovery-1.2.1-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/d8/db/795879cc3ddfe338599bddea6388cc5100b088db0a4caf6e6c1af1c27e04/python_discovery-1.2.2-py3-none-any.whl
   name: python-discovery
-  version: 1.2.1
-  sha256: b6a957b24c1cd79252484d3566d1b49527581d46e789aaf43181005e56201502
+  version: 1.2.2
+  sha256: e1ae95d9af875e78f15e19aed0c6137ab1bb49c200f21f5061786490c9585c7a
   requires_dist:
   - filelock>=3.15.4
   - platformdirs>=4.3.6,<5
@@ -1544,8 +1531,8 @@ packages:
   requires_python: '>=3.10'
 - pypi: ./
   name: rowan-python
-  version: 3.0.3
-  sha256: 015cea3d149853d1d5cd804489a8f29ec98a9abd39784b3be48ffda2e91ccb2b
+  version: 3.0.4
+  sha256: 68bb5250327c5075096e931e0f397030cdb0a64fec9cb12c901fc97caba6f01d
   requires_dist:
   - httpx
   - stjames>=0.0.174
@@ -1553,15 +1540,15 @@ packages:
   - rdkit
   - nest-asyncio
   requires_python: '>=3.12'
-- pypi: https://files.pythonhosted.org/packages/ca/25/de55f52ab5535d12e7aaba1de37a84be6179fb20bddcbe71ec091b4a3243/ruff-0.15.9-py3-none-macosx_11_0_arm64.whl
+- pypi: https://files.pythonhosted.org/packages/bc/bb/7ddb00a83760ff4a83c4e2fc231fd63937cc7317c10c82f583302e0f6586/ruff-0.15.10-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
   name: ruff
-  version: 0.15.9
-  sha256: eaf05aad70ca5b5a0a4b0e080df3a6b699803916d88f006efd1f5b46302daab8
+  version: 0.15.10
+  sha256: 51cb8cc943e891ba99989dd92d61e29b1d231e14811db9be6440ecf25d5c1609
   requires_python: '>=3.7'
-- pypi: https://files.pythonhosted.org/packages/ff/6b/a1548ac378a78332a4c3dcf4a134c2475a36d2a22ddfa272acd574140b50/ruff-0.15.9-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
+- pypi: https://files.pythonhosted.org/packages/f2/c0/4ac978fe874d0618c7da647862afe697b281c2806f13ce904ad652fa87e4/ruff-0.15.10-py3-none-macosx_11_0_arm64.whl
   name: ruff
-  version: 0.15.9
-  sha256: 2b0c7c341f68adb01c488c3b7d4b49aa8ea97409eae6462d860a79cf55f431b6
+  version: 0.15.10
+  sha256: 93cc06a19e5155b4441dd72808fdf84290d84ad8a39ca3b0f994363ade4cebb1
   requires_python: '>=3.7'
 - pypi: https://files.pythonhosted.org/packages/9d/76/f789f7a86709c6b087c5a2f52f911838cad707cc613162401badc665acfe/setuptools-82.0.1-py3-none-any.whl
   name: setuptools
@@ -1637,10 +1624,10 @@ packages:
   - pygments ; extra == 'tests'
   - littleutils ; extra == 'tests'
   - cython ; extra == 'tests'
-- pypi: https://files.pythonhosted.org/packages/4b/ee/0a6c3ab6fd471d8b948e715994d4036b21c77f24829e313ec48b08c0110e/stjames-0.0.177-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/02/e6/5d6c315b37e517dc93a09665c3e3f88e68f1d2cdd120edf3b093f7d461b2/stjames-0.0.180-py3-none-any.whl
   name: stjames
-  version: 0.0.177
-  sha256: 1693d62344646559cbb8a0679842adf45eae455714f838e801a67c2c8fecd836
+  version: 0.0.180
+  sha256: 8224350783a2a7715bcc8bad37d2f345a47c1c3529edc20b8c80b8b7be856aba
   requires_dist:
   - pydantic>=2.4
   - numpy
@@ -1718,10 +1705,10 @@ packages:
   - pysocks>=1.5.6,!=1.5.7,<2.0 ; extra == 'socks'
   - backports-zstd>=1.0.0 ; python_full_version < '3.14' and extra == 'zstd'
   requires_python: '>=3.9'
-- pypi: https://files.pythonhosted.org/packages/c6/59/7d02447a55b2e55755011a647479041bc92a82e143f96a8195cb33bd0a1c/virtualenv-21.2.0-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/20/0e/f083a76cb590e60dff3868779558eefefb8dfb7c9ed020babc7aa014ccbf/virtualenv-21.2.1-py3-none-any.whl
   name: virtualenv
-  version: 21.2.0
-  sha256: 1bd755b504931164a5a496d217c014d098426cddc79363ad66ac78125f9d908f
+  version: 21.2.1
+  sha256: bd16b49c53562b28cf1a3ad2f36edb805ad71301dee70ddc449e5c88a9f919a2
   requires_dist:
   - distlib>=0.3.7,<1
   - filelock>=3.24.2,<4 ; python_full_version >= '3.10'

{rowan_python-3.0.3 → rowan_python-3.0.4}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "rowan-python"
-version = "3.0.3"
+version = "3.0.4"
 description = "Rowan Python Library"
 readme = "README.md"
 requires-python = ">=3.12"

{rowan_python-3.0.3 → rowan_python-3.0.4}/rowan/workflows/descriptors.py

@@ -5,7 +5,7 @@ from typing import Any
 import stjames
 
 from ..folder import Folder
-from ..types import MoleculeInput
+from ..types import MoleculeInput, SolventInput
 from ..utils import api_client
 from .base import Workflow, WorkflowResult, molecule_to_dict, register_result
 
@@ -18,8 +18,7 @@ class DescriptorsResult(WorkflowResult):
 
     def __repr__(self) -> str:
         d = self.descriptors or {}
-        preview = {k: d[k] for k in list(d.keys())[:5]} if d else {}
-        return f"<DescriptorsResult count={len(d)} preview={preview}>"
+        return f"<DescriptorsResult n={len(d)}>"
 
     @property
     def descriptors(self) -> dict[str, Any] | None:
@@ -29,6 +28,8 @@ class DescriptorsResult(WorkflowResult):
 
 def submit_descriptors_workflow(
     initial_molecule: MoleculeInput,
+    solvent: SolventInput = "water",
+    do_optimization: bool = True,
     name: str = "Descriptors Workflow",
     folder_uuid: str | None = None,
     folder: Folder | None = None,
@@ -40,6 +41,10 @@ def submit_descriptors_workflow(
     Submits a descriptors workflow to the API.
 
     :param initial_molecule: Molecule to calculate the descriptors of.
+    :param solvent: Solvent for COSMO descriptor calculation (e.g. "water").
+        When provided, additional COSMO descriptors are computed.
+    :param do_optimization: Whether to run GFN2-xTB geometry optimization
+        before computing descriptors.
     :param name: Name of the workflow.
     :param folder_uuid: UUID of the folder to place the workflow in.
     :param folder: Folder object to store the workflow in.
@@ -53,12 +58,20 @@ def submit_descriptors_workflow(
         raise ValueError("Provide either `folder` or `folder_uuid`, not both.")
     if folder:
         folder_uuid = folder.uuid
-    initial_molecule = molecule_to_dict(initial_molecule)
+    mol_dict = molecule_to_dict(initial_molecule)
+
+    workflow_data = {
+        "initial_molecule": mol_dict,
+        "solvent": solvent,
+        "do_optimization": do_optimization,
+    }
+
+    workflow = stjames.DescriptorsWorkflow.model_validate(workflow_data)
 
     data = {
         "workflow_type": "descriptors",
-        "workflow_data": {},
-        "initial_molecule": initial_molecule,
+        "workflow_data": workflow.model_dump(serialize_as_any=True, mode="json"),
+        "initial_molecule": mol_dict,
         "name": name,
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,