PyPI - rowan-python - Versions diffs - 2.1.3__tar.gz → 2.1.5__tar.gz - Mend

rowan-python 2.1.3tar.gz → 2.1.5tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Files changed (52) hide show

{rowan_python-2.1.3 → rowan_python-2.1.5}/PKG-INFO RENAMED Viewed

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 2.1.3
+Version: 2.1.5
 Summary: Rowan Python Library
 Project-URL: Homepage, https://github.com/rowansci/rowan-client
 Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues
@@ -11,7 +11,7 @@ Requires-Dist: httpx
 Requires-Dist: nest-asyncio
 Requires-Dist: rdkit
 Requires-Dist: setuptools
-Requires-Dist: stjames>=0.0.83
+Requires-Dist: stjames>=0.0.104
 Description-Content-Type: text/markdown
 # Rowan Python Library

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/PROTAC_solubility.py RENAMED Viewed

@@ -32,6 +32,7 @@ for id, smiles in PROTACs.items():
     workflows.append(
         rowan.submit_solubility_workflow(
             initial_smiles=smiles,
+            solubility_method="fastsolv",
             solvents=["CS(=O)C"],
             temperatures=[293.15],
             folder_uuid=protac_solubility_folder.uuid,

rowan_python-2.1.5/examples/aqueous_solubility.py ADDED Viewed

@@ -0,0 +1,17 @@
+import rowan
+# rowan.api_key = ""
+oseltamivir_SMILES = "C1CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1CCC1"
+result = rowan.submit_solubility_workflow(
+    initial_smiles=oseltamivir_SMILES,
+    solubility_method="kingfisher",
+    solvents=["O"],
+    temperatures=[298.15],
+    name="Oseltamivir aqueous solubility",
+)
+# Solubility units are log(mol/L) and temperature units are kelvin
+print(result.wait_for_result().fetch_latest(in_place=True))

rowan_python-2.1.5/examples/ion_mobility.py ADDED Viewed

@@ -0,0 +1,17 @@
+from stjames import Molecule
+import rowan
+# Set ROWAN_API_KEY environment variable to your API key or set rowan.api_key directly
+# rowan.api_key = "rowan-sk..."
+result = rowan.submit_ion_mobility_workflow(
+    Molecule.from_smiles("c1ccccn1"),
+    name="pyridinium CCS",
+    protonate=True,
+)
+result.wait_for_result().fetch_latest(in_place=True)
+print(result.data["average_ccs"])  # Å**2

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/macropka.py RENAMED Viewed

@@ -7,7 +7,9 @@ result = rowan.submit_macropka_workflow(
     # oseltamivir
     initial_smiles="C1CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1CCC1",
     name="Oseltamivir macropka",
+    compute_aqueous_solubility=True,
 )
+# Solubility units are log(mol/L)
 print(result.wait_for_result().fetch_latest(in_place=True))

rowan_python-2.1.5/examples/nmr.py ADDED Viewed

@@ -0,0 +1,17 @@
+from stjames import Molecule
+import rowan
+# Set ROWAN_API_KEY environment variable to your API key or set rowan.api_key directly
+# rowan.api_key = "rowan-sk..."
+result = rowan.submit_nmr_workflow(
+    Molecule.from_smiles("O[C@H]1[C@H](C(C)C)CC[C@@H](C)C1"),
+    name="menthol NMR",
+)
+result.wait_for_result().fetch_latest(in_place=True)
+# print hydrogen peaks
+for peak in result.data["predicted_peaks"]["1"]:
+    print(peak)

{rowan_python-2.1.3 → rowan_python-2.1.5}/pixi.lock RENAMED Viewed

@@ -9,22 +9,21 @@ environments:
       linux-64:
       - conda: https://conda.anaconda.org/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2
       - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-2_gnu.tar.bz2
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-h4bc722e_7.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_8.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2025.8.3-hbd8a1cb_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.44-h1423503_1.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.7.1-hecca717_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.4.6-h2dba641_1.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-15.1.0-h767d61c_4.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-15.1.0-h69a702a_4.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-15.1.0-h767d61c_4.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-15.1.0-h767d61c_5.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-15.1.0-h767d61c_5.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.1-hb9d3cd8_2.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb9d3cd8_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.50.4-h0c1763c_0.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.38.1-h0b41bf4_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.41.1-he9a06e4_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.1-hb9d3cd8_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-3.5.2-h26f9b46_0.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.5-hec9711d_102_cp313.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.7-h2b335a9_100_cp313.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-8_cp313.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.2-h8c095d6_2.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_hd72426e_102.conda
@@ -39,21 +38,21 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/76/c6/c88e154df9c4e1a2a66ccf0005a88dfb2650c1dffb6f5ce603dfbd452ce3/idna-3.10-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a4/8e/469e5a4a2f5855992e425f3cb33804cc07bf18d48f2db061aec61ce50270/more_itertools-10.8.0-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/1d/0f/571b2c7a3833ae419fe69ff7b479a78d313581785203cc70a8db90121b9a/numpy-2.3.2-cp313-cp313-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
+      - pypi: https://files.pythonhosted.org/packages/9a/a5/bf3db6e66c4b160d6ea10b534c381a1955dfab34cb1017ea93aa33c70ed3/numpy-2.3.3-cp313-cp313-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/d5/1c/a2a29649c0b1983d3ef57ee87a66487fdeb45132df66ab30dd37f7dbe162/pillow-11.3.0-cp313-cp313-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/6a/c0/ec2b1c8712ca690e5d61979dee872603e92b8a32f94cc1b72d53beab008a/pydantic-2.11.7-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/eb/3c/f4abd740877a35abade05e437245b192f9d0ffb48bbbbd708df33d3cda37/pydantic_core-2.33.2-cp313-cp313-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
-      - pypi: https://files.pythonhosted.org/packages/8b/6a/c6ec8e124bc621ce0706894f877c6f57d7c9c53cbc73510ac046d40b4dc7/rdkit-2025.3.5-cp313-cp313-manylinux_2_28_x86_64.whl
+      - pypi: https://files.pythonhosted.org/packages/c1/82/b2330569fbff20c5f5495f69ae28d3e61dfbc055f00b7fe977905a574089/rdkit-2025.3.6-cp313-cp313-manylinux_2_28_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/1e/db/4254e3eabe8020b458f1a747140d32277ec7a271daf1d235b70dc0b4e6e3/requests-2.32.5-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a3/dc/17031897dae0efacfea57dfd3a82fdd2a2aeb58e0ff71b77b87e44edc772/setuptools-80.9.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/e9/44/75a9c9421471a6c4805dbf2356f7c181a29c1879239abab1ea2cc8f38b40/sniffio-1.3.1-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/ed/96/f3b274b32a711fad65f317731411a6fefc65c6d738926dc9d1e607bddb81/stjames-0.0.102-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/00/f0/e816b819334c25a221ac1e10b2d24a8428233364b6511191cd7894f5390f/stjames-0.0.105-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/17/69/cd203477f944c353c31bade965f880aa1061fd6bf05ded0726ca845b6ff7/typing_inspection-0.4.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a7/c2/fe1e52489ae3122415c51f387e221dd0773709bad6c6cdaa599e8a2c5185/urllib3-2.5.0-py3-none-any.whl
       - pypi: ./
       osx-arm64:
-      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-h99b78c6_7.conda
+      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-hd037594_8.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2025.8.3-hbd8a1cb_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/icu-75.1-hfee45f7_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libexpat-2.7.1-hec049ff_0.conda
@@ -64,7 +63,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzlib-1.3.1-h8359307_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-3.5.2-he92f556_0.conda
-      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.13.5-hf3f3da0_102_cp313.conda
+      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.13.7-h5c937ed_100_cp313.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-8_cp313.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/readline-8.2-h1d1bf99_2.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tk-8.6.13-h892fb3f_2.conda
@@ -79,15 +78,15 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/76/c6/c88e154df9c4e1a2a66ccf0005a88dfb2650c1dffb6f5ce603dfbd452ce3/idna-3.10-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a4/8e/469e5a4a2f5855992e425f3cb33804cc07bf18d48f2db061aec61ce50270/more_itertools-10.8.0-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/20/4e/c116466d22acaf4573e58421c956c6076dc526e24a6be0903219775d862e/numpy-2.3.2-cp313-cp313-macosx_11_0_arm64.whl
+      - pypi: https://files.pythonhosted.org/packages/a6/e4/07970e3bed0b1384d22af1e9912527ecbeb47d3b26e9b6a3bced068b3bea/numpy-2.3.3-cp313-cp313-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/f9/0e/37d7d3eca6c879fbd9dba21268427dffda1ab00d4eb05b32923d4fbe3b12/pillow-11.3.0-cp313-cp313-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/6a/c0/ec2b1c8712ca690e5d61979dee872603e92b8a32f94cc1b72d53beab008a/pydantic-2.11.7-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/3a/cc/5999d1eb705a6cefc31f0b4a90e9f7fc400539b1a1030529700cc1b51838/pydantic_core-2.33.2-cp313-cp313-macosx_11_0_arm64.whl
-      - pypi: https://files.pythonhosted.org/packages/c6/1d/4cc7d00c388dde4cb4ce6ff7c4314f0f2c0e342d5b7a7b779fc12c32cf5a/rdkit-2025.3.5-cp313-cp313-macosx_11_0_arm64.whl
+      - pypi: https://files.pythonhosted.org/packages/e7/36/1fb7644ff06817a9e3b67d70da53dea59b64c38badc49426e8338e36fbdd/rdkit-2025.3.6-cp313-cp313-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/1e/db/4254e3eabe8020b458f1a747140d32277ec7a271daf1d235b70dc0b4e6e3/requests-2.32.5-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a3/dc/17031897dae0efacfea57dfd3a82fdd2a2aeb58e0ff71b77b87e44edc772/setuptools-80.9.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/e9/44/75a9c9421471a6c4805dbf2356f7c181a29c1879239abab1ea2cc8f38b40/sniffio-1.3.1-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/ed/96/f3b274b32a711fad65f317731411a6fefc65c6d738926dc9d1e607bddb81/stjames-0.0.102-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/00/f0/e816b819334c25a221ac1e10b2d24a8428233364b6511191cd7894f5390f/stjames-0.0.105-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/17/69/cd203477f944c353c31bade965f880aa1061fd6bf05ded0726ca845b6ff7/typing_inspection-0.4.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a7/c2/fe1e52489ae3122415c51f387e221dd0773709bad6c6cdaa599e8a2c5185/urllib3-2.5.0-py3-none-any.whl
@@ -101,22 +100,21 @@ environments:
       linux-64:
       - conda: https://conda.anaconda.org/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2
       - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-2_gnu.tar.bz2
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-h4bc722e_7.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_8.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2025.8.3-hbd8a1cb_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.44-h1423503_1.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.7.1-hecca717_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.4.6-h2dba641_1.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-15.1.0-h767d61c_4.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-15.1.0-h69a702a_4.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-15.1.0-h767d61c_4.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-15.1.0-h767d61c_5.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-15.1.0-h767d61c_5.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.1-hb9d3cd8_2.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb9d3cd8_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.50.4-h0c1763c_0.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.38.1-h0b41bf4_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.41.1-he9a06e4_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.1-hb9d3cd8_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-3.5.2-h26f9b46_0.conda
-      - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.5-hec9711d_102_cp313.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.7-h2b335a9_100_cp313.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-8_cp313.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.2-h8c095d6_2.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_hd72426e_102.conda
@@ -137,26 +135,26 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/c1/ea/53f2148663b321f21b5a606bd5f191517cf40b7072c0497d3c92c4a13b1e/executing-2.2.1-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/42/14/42b2651a2f46b022ccd948bca9f2d5af0fd8929c4eec235b8d6d844fbe67/filelock-3.19.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/f7/ec/67fbef5d497f86283db54c22eec6f6140243aae73265799baaaa19cd17fb/ghp_import-2.1.0-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/aa/8c/b7cfdd8dfe48f6b09f7353323732e1a290c388bd14f216947928dc85f904/griffe-1.13.0-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/7b/03/699f059a54b7873a11bf53389236c06640bf47be590aa87a521d7c4bb044/griffe_pydantic-1.1.6-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/2a/b1/9ff6578d789a89812ff21e4e0f80ffae20a65d5dd84e7a17873fe3b365be/griffe-1.14.0-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/7a/bd/63e56c639e7a2f60955bbfd061a232a7c744f105f60b6ea4621d6d079beb/griffe_pydantic-1.1.7-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/04/4b/29cac41a4d98d144bf5f6d33995617b185d14b22401f75ca86f384e87ff1/h11-0.16.0-py3-none-any.whl
       - 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/e7/ce/461b60a3ee109518c055953729bf9ed089a04db895d47e95444071dcdef2/identify-2.6.13-py2.py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/e5/ae/2ad30f4652712c82f1c23423d79136fbce338932ad166d70c1efb86a5998/identify-2.6.14-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/76/c6/c88e154df9c4e1a2a66ccf0005a88dfb2650c1dffb6f5ce603dfbd452ce3/idna-3.10-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/2c/e1/e6716421ea10d38022b952c159d5161ca1193197fb744506875fbb87ea7b/iniconfig-2.1.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/08/2a/5628a99d04acb2d2f2e749cdf4ea571d2575e898df0528a090948018b726/ipython-9.5.0-py3-none-any.whl
       - 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/96/2b/34cc11786bc00d0f04d0f5fdc3a2b1ae0b6239eef72d3d345805f9ad92a1/markdown-3.8.2-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/70/ae/44c4a6a4cbb496d93c6257954260fe3a6e91b7bed2240e5dad2a717f5111/markdown-3.9-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/0c/91/96cf928db8236f1bfab6ce15ad070dfdd02ed88261c2afafd4b43575e9e9/MarkupSafe-3.0.2-cp313-cp313-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/8f/8e/9ad090d3553c280a8060fbf6e24dc1c0c29704ee7d1c372f0c174aa59285/matplotlib_inline-0.1.7-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/2c/19/04f9b178c2d8a15b076c8b5140708fa6ffc5601fb6f1e975537072df5b2a/mergedeep-1.3.4-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/22/5b/dbc6a8cddc9cfa9c4971d59fb12bb8d42e161b7e7f8cc89e49137c5b279c/mkdocs-1.6.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/9f/4d/7123b6fa2278000688ebd338e2a06d16870aaf9eceae6ba047ea05f92df1/mkdocs_autorefs-1.4.3-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/9f/d4/029f984e8d3f3b6b726bd33cafc473b75e9e44c0f7e80a5b29abc466bdea/mkdocs_get_deps-0.2.0-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/22/0b/545a4f8d4f9057e77f1d99640eb09aaae40c4f9034707f25636caf716ff9/mkdocs_material-9.6.18-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/02/23/a2551d1038bedc2771366f65ff3680bb3a89674cd7ca6140850c859f1f71/mkdocs_material-9.6.19-py3-none-any.whl
       - 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/de/b4/3c5eac68f31e124a55d255d318c7445840fa1be55e013f507556d6481913/mkdocstrings-0.30.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/d5/8f/ce008599d9adebf33ed144e7736914385e8537f5fc686fdb7cceb8c22431/mkdocstrings_python-1.18.2-py3-none-any.whl
@@ -165,7 +163,7 @@ environments:
       - 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
       - pypi: https://files.pythonhosted.org/packages/d2/1d/1b658dbd2b9fa9c4c9f32accbfc0205d532c8c6194dc0f2a4c0428e7128a/nodeenv-1.9.1-py2.py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/1d/0f/571b2c7a3833ae419fe69ff7b479a78d313581785203cc70a8db90121b9a/numpy-2.3.2-cp313-cp313-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
+      - pypi: https://files.pythonhosted.org/packages/9a/a5/bf3db6e66c4b160d6ea10b534c381a1955dfab34cb1017ea93aa33c70ed3/numpy-2.3.3-cp313-cp313-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/20/12/38679034af332785aac8774540895e234f4d07f7545804097de4b666afd8/packaging-25.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/90/96/04b8e52da071d28f5e21a805b19cb9390aa17a47462ac87f5e2696b9566d/paginate-0.5.7-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/16/32/f8e3c85d1d5250232a5d3477a2a28cc291968ff175caeadaf3cc19ce0e4a/parso-0.8.5-py2.py3-none-any.whl
@@ -182,20 +180,20 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/eb/3c/f4abd740877a35abade05e437245b192f9d0ffb48bbbbd708df33d3cda37/pydantic_core-2.33.2-cp313-cp313-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/c7/21/705964c7812476f378728bdf590ca4b771ec72385c533964653c68e86bdc/pygments-2.19.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/e4/06/43084e6cbd4b3bc0e80f6be743b2e79fbc6eed8de9ad8c629939fa55d972/pymdown_extensions-10.16.1-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/29/16/c8a903f4c4dffe7a12843191437d7cd8e32751d5de349d45d3fe69544e87/pytest-8.4.1-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/bc/16/4ea354101abb1287856baa4af2732be351c7bee728065aed451b678153fd/pytest_cov-6.2.1-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/a8/a4/20da314d277121d6534b3a980b29035dcd51e6744bd79075a6ce8fa4eb8d/pytest-8.4.2-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/ee/49/1377b49de7d0c1ce41292161ea0f721913fa8722c19fb9c1e3aa0367eecb/pytest_cov-7.0.0-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/04/24/b7721e4845c2f162d26f50521b825fb061bc0a5afcf9a386840f23ea19fa/PyYAML-6.0.2-cp313-cp313-manylinux_2_17_x86_64.manylinux2014_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/8b/6a/c6ec8e124bc621ce0706894f877c6f57d7c9c53cbc73510ac046d40b4dc7/rdkit-2025.3.5-cp313-cp313-manylinux_2_28_x86_64.whl
+      - pypi: https://files.pythonhosted.org/packages/c1/82/b2330569fbff20c5f5495f69ae28d3e61dfbc055f00b7fe977905a574089/rdkit-2025.3.6-cp313-cp313-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/1e/db/4254e3eabe8020b458f1a747140d32277ec7a271daf1d235b70dc0b4e6e3/requests-2.32.5-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/80/22/3c6cef96627f89b344c933781ed38329bfb87737aa438f15da95907cbfd5/ruff-0.12.11-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
+      - pypi: https://files.pythonhosted.org/packages/a8/a6/7985ad1778e60922d4bef546688cd8a25822c58873e9ff30189cfe5dc4ab/ruff-0.13.0-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
       - pypi: https://files.pythonhosted.org/packages/a3/dc/17031897dae0efacfea57dfd3a82fdd2a2aeb58e0ff71b77b87e44edc772/setuptools-80.9.0-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/e9/44/75a9c9421471a6c4805dbf2356f7c181a29c1879239abab1ea2cc8f38b40/sniffio-1.3.1-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/ed/96/f3b274b32a711fad65f317731411a6fefc65c6d738926dc9d1e607bddb81/stjames-0.0.102-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/00/f0/e816b819334c25a221ac1e10b2d24a8428233364b6511191cd7894f5390f/stjames-0.0.105-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/17/69/cd203477f944c353c31bade965f880aa1061fd6bf05ded0726ca845b6ff7/typing_inspection-0.4.1-py3-none-any.whl
@@ -205,7 +203,7 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/fd/84/fd2ba7aafacbad3c4201d395674fc6348826569da3c0937e75505ead3528/wcwidth-0.2.13-py2.py3-none-any.whl
       - pypi: ./
       osx-arm64:
-      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-h99b78c6_7.conda
+      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-hd037594_8.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2025.8.3-hbd8a1cb_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/icu-75.1-hfee45f7_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libexpat-2.7.1-hec049ff_0.conda
@@ -216,7 +214,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzlib-1.3.1-h8359307_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-3.5.2-he92f556_0.conda
-      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.13.5-hf3f3da0_102_cp313.conda
+      - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.13.7-h5c937ed_100_cp313.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-8_cp313.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/readline-8.2-h1d1bf99_2.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tk-8.6.13-h892fb3f_2.conda
@@ -237,26 +235,26 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/c1/ea/53f2148663b321f21b5a606bd5f191517cf40b7072c0497d3c92c4a13b1e/executing-2.2.1-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/42/14/42b2651a2f46b022ccd948bca9f2d5af0fd8929c4eec235b8d6d844fbe67/filelock-3.19.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/f7/ec/67fbef5d497f86283db54c22eec6f6140243aae73265799baaaa19cd17fb/ghp_import-2.1.0-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/aa/8c/b7cfdd8dfe48f6b09f7353323732e1a290c388bd14f216947928dc85f904/griffe-1.13.0-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/7b/03/699f059a54b7873a11bf53389236c06640bf47be590aa87a521d7c4bb044/griffe_pydantic-1.1.6-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/2a/b1/9ff6578d789a89812ff21e4e0f80ffae20a65d5dd84e7a17873fe3b365be/griffe-1.14.0-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/7a/bd/63e56c639e7a2f60955bbfd061a232a7c744f105f60b6ea4621d6d079beb/griffe_pydantic-1.1.7-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/04/4b/29cac41a4d98d144bf5f6d33995617b185d14b22401f75ca86f384e87ff1/h11-0.16.0-py3-none-any.whl
       - 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/e7/ce/461b60a3ee109518c055953729bf9ed089a04db895d47e95444071dcdef2/identify-2.6.13-py2.py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/e5/ae/2ad30f4652712c82f1c23423d79136fbce338932ad166d70c1efb86a5998/identify-2.6.14-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/76/c6/c88e154df9c4e1a2a66ccf0005a88dfb2650c1dffb6f5ce603dfbd452ce3/idna-3.10-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/2c/e1/e6716421ea10d38022b952c159d5161ca1193197fb744506875fbb87ea7b/iniconfig-2.1.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/08/2a/5628a99d04acb2d2f2e749cdf4ea571d2575e898df0528a090948018b726/ipython-9.5.0-py3-none-any.whl
       - 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/96/2b/34cc11786bc00d0f04d0f5fdc3a2b1ae0b6239eef72d3d345805f9ad92a1/markdown-3.8.2-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/70/ae/44c4a6a4cbb496d93c6257954260fe3a6e91b7bed2240e5dad2a717f5111/markdown-3.9-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/2b/6d/9409f3684d3335375d04e5f05744dfe7e9f120062c9857df4ab490a1031a/MarkupSafe-3.0.2-cp313-cp313-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/8f/8e/9ad090d3553c280a8060fbf6e24dc1c0c29704ee7d1c372f0c174aa59285/matplotlib_inline-0.1.7-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/2c/19/04f9b178c2d8a15b076c8b5140708fa6ffc5601fb6f1e975537072df5b2a/mergedeep-1.3.4-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/22/5b/dbc6a8cddc9cfa9c4971d59fb12bb8d42e161b7e7f8cc89e49137c5b279c/mkdocs-1.6.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/9f/4d/7123b6fa2278000688ebd338e2a06d16870aaf9eceae6ba047ea05f92df1/mkdocs_autorefs-1.4.3-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/9f/d4/029f984e8d3f3b6b726bd33cafc473b75e9e44c0f7e80a5b29abc466bdea/mkdocs_get_deps-0.2.0-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/22/0b/545a4f8d4f9057e77f1d99640eb09aaae40c4f9034707f25636caf716ff9/mkdocs_material-9.6.18-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/02/23/a2551d1038bedc2771366f65ff3680bb3a89674cd7ca6140850c859f1f71/mkdocs_material-9.6.19-py3-none-any.whl
       - 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/de/b4/3c5eac68f31e124a55d255d318c7445840fa1be55e013f507556d6481913/mkdocstrings-0.30.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/d5/8f/ce008599d9adebf33ed144e7736914385e8537f5fc686fdb7cceb8c22431/mkdocstrings_python-1.18.2-py3-none-any.whl
@@ -265,7 +263,7 @@ environments:
       - 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
       - pypi: https://files.pythonhosted.org/packages/d2/1d/1b658dbd2b9fa9c4c9f32accbfc0205d532c8c6194dc0f2a4c0428e7128a/nodeenv-1.9.1-py2.py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/20/4e/c116466d22acaf4573e58421c956c6076dc526e24a6be0903219775d862e/numpy-2.3.2-cp313-cp313-macosx_11_0_arm64.whl
+      - pypi: https://files.pythonhosted.org/packages/a6/e4/07970e3bed0b1384d22af1e9912527ecbeb47d3b26e9b6a3bced068b3bea/numpy-2.3.3-cp313-cp313-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/20/12/38679034af332785aac8774540895e234f4d07f7545804097de4b666afd8/packaging-25.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/90/96/04b8e52da071d28f5e21a805b19cb9390aa17a47462ac87f5e2696b9566d/paginate-0.5.7-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/16/32/f8e3c85d1d5250232a5d3477a2a28cc291968ff175caeadaf3cc19ce0e4a/parso-0.8.5-py2.py3-none-any.whl
@@ -282,20 +280,20 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/3a/cc/5999d1eb705a6cefc31f0b4a90e9f7fc400539b1a1030529700cc1b51838/pydantic_core-2.33.2-cp313-cp313-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/c7/21/705964c7812476f378728bdf590ca4b771ec72385c533964653c68e86bdc/pygments-2.19.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/e4/06/43084e6cbd4b3bc0e80f6be743b2e79fbc6eed8de9ad8c629939fa55d972/pymdown_extensions-10.16.1-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/29/16/c8a903f4c4dffe7a12843191437d7cd8e32751d5de349d45d3fe69544e87/pytest-8.4.1-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/bc/16/4ea354101abb1287856baa4af2732be351c7bee728065aed451b678153fd/pytest_cov-6.2.1-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/a8/a4/20da314d277121d6534b3a980b29035dcd51e6744bd79075a6ce8fa4eb8d/pytest-8.4.2-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/ee/49/1377b49de7d0c1ce41292161ea0f721913fa8722c19fb9c1e3aa0367eecb/pytest_cov-7.0.0-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/45/9f/3b1c20a0b7a3200524eb0076cc027a970d320bd3a6592873c85c92a08731/PyYAML-6.0.2-cp313-cp313-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/c6/1d/4cc7d00c388dde4cb4ce6ff7c4314f0f2c0e342d5b7a7b779fc12c32cf5a/rdkit-2025.3.5-cp313-cp313-macosx_11_0_arm64.whl
+      - pypi: https://files.pythonhosted.org/packages/e7/36/1fb7644ff06817a9e3b67d70da53dea59b64c38badc49426e8338e36fbdd/rdkit-2025.3.6-cp313-cp313-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/1e/db/4254e3eabe8020b458f1a747140d32277ec7a271daf1d235b70dc0b4e6e3/requests-2.32.5-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/2c/0d/15b72c5fe6b1e402a543aa9d8960e0a7e19dfb079f5b0b424db48b7febab/ruff-0.12.11-py3-none-macosx_11_0_arm64.whl
+      - pypi: https://files.pythonhosted.org/packages/44/cf/40bc7221a949470307d9c35b4ef5810c294e6cfa3caafb57d882731a9f42/ruff-0.13.0-py3-none-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/a3/dc/17031897dae0efacfea57dfd3a82fdd2a2aeb58e0ff71b77b87e44edc772/setuptools-80.9.0-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/e9/44/75a9c9421471a6c4805dbf2356f7c181a29c1879239abab1ea2cc8f38b40/sniffio-1.3.1-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/ed/96/f3b274b32a711fad65f317731411a6fefc65c6d738926dc9d1e607bddb81/stjames-0.0.102-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/00/f0/e816b819334c25a221ac1e10b2d24a8428233364b6511191cd7894f5390f/stjames-0.0.105-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/17/69/cd203477f944c353c31bade965f880aa1061fd6bf05ded0726ca845b6ff7/typing_inspection-0.4.1-py3-none-any.whl
@@ -377,27 +375,27 @@ packages:
   requires_dist:
   - regex ; extra == 'extras'
   requires_python: '>=3.9'
-- conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-h4bc722e_7.conda
-  sha256: 5ced96500d945fb286c9c838e54fa759aa04a7129c59800f0846b4335cee770d
-  md5: 62ee74e96c5ebb0af99386de58cf9553
+- conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_8.conda
+  sha256: c30daba32ddebbb7ded490f0e371eae90f51e72db620554089103b4a6934b0d5
+  md5: 51a19bba1b8ebfb60df25cde030b7ebc
   depends:
   - __glibc >=2.17,<3.0.a0
-  - libgcc-ng >=12
+  - libgcc >=14
   license: bzip2-1.0.6
   license_family: BSD
   purls: []
-  size: 252783
-  timestamp: 1720974456583
-- conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-h99b78c6_7.conda
-  sha256: adfa71f158cbd872a36394c56c3568e6034aa55c623634b37a4836bd036e6b91
-  md5: fc6948412dbbbe9a4c9ddbbcfe0a79ab
+  size: 260341
+  timestamp: 1757437258798
+- conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-hd037594_8.conda
+  sha256: b456200636bd5fecb2bec63f7e0985ad2097cf1b83d60ce0b6968dffa6d02aa1
+  md5: 58fd217444c2a5701a44244faf518206
   depends:
   - __osx >=11.0
   license: bzip2-1.0.6
   license_family: BSD
   purls: []
-  size: 122909
-  timestamp: 1720974522888
+  size: 125061
+  timestamp: 1757437486465
 - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2025.8.3-hbd8a1cb_0.conda
   sha256: 837b795a2bb39b75694ba910c13c15fa4998d4bb2a622c214a6a5174b2ae53d1
   md5: 74784ee3d225fc3dca89edb635b4e5cc
@@ -490,19 +488,19 @@ packages:
   - markdown ; extra == 'dev'
   - flake8 ; extra == 'dev'
   - wheel ; extra == 'dev'
-- pypi: https://files.pythonhosted.org/packages/aa/8c/b7cfdd8dfe48f6b09f7353323732e1a290c388bd14f216947928dc85f904/griffe-1.13.0-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/2a/b1/9ff6578d789a89812ff21e4e0f80ffae20a65d5dd84e7a17873fe3b365be/griffe-1.14.0-py3-none-any.whl
   name: griffe
-  version: 1.13.0
-  sha256: 470fde5b735625ac0a36296cd194617f039e9e83e301fcbd493e2b58382d0559
+  version: 1.14.0
+  sha256: 0e9d52832cccf0f7188cfe585ba962d2674b241c01916d780925df34873bceb0
   requires_dist:
   - colorama>=0.4
   requires_python: '>=3.9'
-- pypi: https://files.pythonhosted.org/packages/7b/03/699f059a54b7873a11bf53389236c06640bf47be590aa87a521d7c4bb044/griffe_pydantic-1.1.6-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/7a/bd/63e56c639e7a2f60955bbfd061a232a7c744f105f60b6ea4621d6d079beb/griffe_pydantic-1.1.7-py3-none-any.whl
   name: griffe-pydantic
-  version: 1.1.6
-  sha256: 57a838dd1c3b5842a7ebada8fd80f2585a25b69c37f73ede19ca20fa9af055e6
+  version: 1.1.7
+  sha256: 516d6dbb6a6587bd0f70c2d23f1dc1b6e2e06eff7d9d37c2db9f0f60ea527af8
   requires_dist:
-  - griffe>=1.6.3
+  - griffe>=1.14
   requires_python: '>=3.9'
 - pypi: https://files.pythonhosted.org/packages/04/4b/29cac41a4d98d144bf5f6d33995617b185d14b22401f75ca86f384e87ff1/h11-0.16.0-py3-none-any.whl
   name: h11
@@ -549,10 +547,10 @@ packages:
   purls: []
   size: 11857802
   timestamp: 1720853997952
-- pypi: https://files.pythonhosted.org/packages/e7/ce/461b60a3ee109518c055953729bf9ed089a04db895d47e95444071dcdef2/identify-2.6.13-py2.py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/e5/ae/2ad30f4652712c82f1c23423d79136fbce338932ad166d70c1efb86a5998/identify-2.6.14-py2.py3-none-any.whl
   name: identify
-  version: 2.6.13
-  sha256: 60381139b3ae39447482ecc406944190f690d4a2997f2584062089848361b33b
+  version: 2.6.14
+  sha256: 11a073da82212c6646b1f39bb20d4483bfb9543bd5566fec60053c4bb309bf2e
   requires_dist:
   - ukkonen ; extra == 'license'
   requires_python: '>=3.9'
@@ -729,40 +727,30 @@ packages:
   purls: []
   size: 39839
   timestamp: 1743434670405
-- conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-15.1.0-h767d61c_4.conda
-  sha256: 144e35c1c2840f2dc202f6915fc41879c19eddbb8fa524e3ca4aa0d14018b26f
-  md5: f406dcbb2e7bef90d793e50e79a2882b
+- conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-15.1.0-h767d61c_5.conda
+  sha256: 0caed73aac3966bfbf5710e06c728a24c6c138605121a3dacb2e03440e8baa6a
+  md5: 264fbfba7fb20acf3b29cde153e345ce
   depends:
   - __glibc >=2.17,<3.0.a0
   - _openmp_mutex >=4.5
   constrains:
-  - libgcc-ng ==15.1.0=*_4
-  - libgomp 15.1.0 h767d61c_4
-  license: GPL-3.0-only WITH GCC-exception-3.1
-  license_family: GPL
-  purls: []
-  size: 824153
-  timestamp: 1753903866511
-- conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-15.1.0-h69a702a_4.conda
-  sha256: 76ceac93ed98f208363d6e9c75011b0ff7b97b20f003f06461a619557e726637
-  md5: 28771437ffcd9f3417c66012dc49a3be
-  depends:
-  - libgcc 15.1.0 h767d61c_4
+  - libgomp 15.1.0 h767d61c_5
+  - libgcc-ng ==15.1.0=*_5
   license: GPL-3.0-only WITH GCC-exception-3.1
   license_family: GPL
   purls: []
-  size: 29249
-  timestamp: 1753903872571
-- conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-15.1.0-h767d61c_4.conda
-  sha256: e0487a8fec78802ac04da0ac1139c3510992bc58a58cde66619dde3b363c2933
-  md5: 3baf8976c96134738bba224e9ef6b1e5
+  size: 824191
+  timestamp: 1757042543820
+- conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-15.1.0-h767d61c_5.conda
+  sha256: 125051d51a8c04694d0830f6343af78b556dd88cc249dfec5a97703ebfb1832d
+  md5: dcd5ff1940cd38f6df777cac86819d60
   depends:
   - __glibc >=2.17,<3.0.a0
   license: GPL-3.0-only WITH GCC-exception-3.1
   license_family: GPL
   purls: []
-  size: 447289
-  timestamp: 1753903801049
+  size: 447215
+  timestamp: 1757042483384
 - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.1-hb9d3cd8_2.conda
   sha256: f2591c0069447bbe28d4d696b7fcb0c5bd0b4ac582769b89addbcf26fb3430d8
   md5: 1a580f7796c7bf6393fddb8bbbde58dc
@@ -829,16 +817,17 @@ packages:
   purls: []
   size: 902645
   timestamp: 1753948599139
-- conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.38.1-h0b41bf4_0.conda
-  sha256: 787eb542f055a2b3de553614b25f09eefb0a0931b0c87dbcce6efdfd92f04f18
-  md5: 40b61aab5c7ba9ff276c41cfffe6b80b
+- conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.41.1-he9a06e4_0.conda
+  sha256: 776e28735cee84b97e4d05dd5d67b95221a3e2c09b8b13e3d6dbe6494337d527
+  md5: af930c65e9a79a3423d6d36e265cef65
   depends:
-  - libgcc-ng >=12
+  - __glibc >=2.17,<3.0.a0
+  - libgcc >=14
   license: BSD-3-Clause
   license_family: BSD
   purls: []
-  size: 33601
-  timestamp: 1680112270483
+  size: 37087
+  timestamp: 1757334557450
 - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.1-hb9d3cd8_2.conda
   sha256: d4bfe88d7cb447768e31650f06257995601f89076080e76df55e3112d4e47dc4
   md5: edb0dca6bc32e4f4789199455a1dbeb8
@@ -864,10 +853,10 @@ packages:
   purls: []
   size: 46438
   timestamp: 1727963202283
-- pypi: https://files.pythonhosted.org/packages/96/2b/34cc11786bc00d0f04d0f5fdc3a2b1ae0b6239eef72d3d345805f9ad92a1/markdown-3.8.2-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/70/ae/44c4a6a4cbb496d93c6257954260fe3a6e91b7bed2240e5dad2a717f5111/markdown-3.9-py3-none-any.whl
   name: markdown
-  version: 3.8.2
-  sha256: 5c83764dbd4e00bdd94d85a19b8d55ccca20fe35b2e678a1422b380324dd5f24
+  version: '3.9'
+  sha256: 9f4d91ed810864ea88a6f32c07ba8bee1346c0cc1f6b1f9f6c822f2a9667d280
   requires_dist:
   - importlib-metadata>=4.4 ; python_full_version < '3.10'
   - coverage ; extra == 'testing'
@@ -957,10 +946,10 @@ packages:
   - platformdirs>=2.2.0
   - pyyaml>=5.1
   requires_python: '>=3.8'
-- pypi: https://files.pythonhosted.org/packages/22/0b/545a4f8d4f9057e77f1d99640eb09aaae40c4f9034707f25636caf716ff9/mkdocs_material-9.6.18-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/02/23/a2551d1038bedc2771366f65ff3680bb3a89674cd7ca6140850c859f1f71/mkdocs_material-9.6.19-py3-none-any.whl
   name: mkdocs-material
-  version: 9.6.18
-  sha256: dbc1e146a0ecce951a4d84f97b816a54936cdc9e1edd1667fc6868878ac06701
+  version: 9.6.19
+  sha256: 7492d2ac81952a467ca8a10cac915d6ea5c22876932f44b5a0f4f8e7d68ac06f
   requires_dist:
   - babel~=2.10
   - backrefs~=5.7.post1
@@ -977,7 +966,7 @@ packages:
   - mkdocs-git-committers-plugin-2>=1.1,<3 ; extra == 'git'
   - mkdocs-git-revision-date-localized-plugin~=1.2,>=1.2.4 ; extra == 'git'
   - cairosvg~=2.6 ; extra == 'imaging'
-  - pillow~=10.2 ; extra == 'imaging'
+  - pillow>=10.2,<12.0 ; extra == 'imaging'
   - mkdocs-minify-plugin~=0.7 ; extra == 'recommended'
   - mkdocs-redirects~=1.2 ; extra == 'recommended'
   - mkdocs-rss-plugin~=1.6 ; extra == 'recommended'
@@ -1082,15 +1071,15 @@ packages:
   version: 1.9.1
   sha256: ba11c9782d29c27c70ffbdda2d7415098754709be8a7056d79a737cd901155c9
   requires_python: '>=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,!=3.5.*,!=3.6.*'
-- pypi: https://files.pythonhosted.org/packages/1d/0f/571b2c7a3833ae419fe69ff7b479a78d313581785203cc70a8db90121b9a/numpy-2.3.2-cp313-cp313-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
+- pypi: https://files.pythonhosted.org/packages/9a/a5/bf3db6e66c4b160d6ea10b534c381a1955dfab34cb1017ea93aa33c70ed3/numpy-2.3.3-cp313-cp313-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
   name: numpy
-  version: 2.3.2
-  sha256: 938065908d1d869c7d75d8ec45f735a034771c6ea07088867f713d1cd3bbbe4f
+  version: 2.3.3
+  sha256: 5b83648633d46f77039c29078751f80da65aa64d5622a3cd62aaef9d835b6c93
   requires_python: '>=3.11'
-- pypi: https://files.pythonhosted.org/packages/20/4e/c116466d22acaf4573e58421c956c6076dc526e24a6be0903219775d862e/numpy-2.3.2-cp313-cp313-macosx_11_0_arm64.whl
+- pypi: https://files.pythonhosted.org/packages/a6/e4/07970e3bed0b1384d22af1e9912527ecbeb47d3b26e9b6a3bced068b3bea/numpy-2.3.3-cp313-cp313-macosx_11_0_arm64.whl
   name: numpy
-  version: 2.3.2
-  sha256: efc81393f25f14d11c9d161e46e6ee348637c0a1e8a54bf9dedc472a3fae993b
+  version: 2.3.3
+  sha256: d00de139a3324e26ed5b95870ce63be7ec7352171bc69a4cf1f157a48e3eb6b7
   requires_python: '>=3.11'
 - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.5.2-h26f9b46_0.conda
   sha256: c9f54d4e8212f313be7b02eb962d0cb13a8dae015683a403d3accd4add3e520e
@@ -1307,10 +1296,10 @@ packages:
   - pyyaml
   - pygments>=2.19.1 ; extra == 'extra'
   requires_python: '>=3.9'
-- pypi: https://files.pythonhosted.org/packages/29/16/c8a903f4c4dffe7a12843191437d7cd8e32751d5de349d45d3fe69544e87/pytest-8.4.1-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/a8/a4/20da314d277121d6534b3a980b29035dcd51e6744bd79075a6ce8fa4eb8d/pytest-8.4.2-py3-none-any.whl
   name: pytest
-  version: 8.4.1
-  sha256: 539c70ba6fcead8e78eebbf1115e8b589e7565830d7d006a8723f19ac8a0afb7
+  version: 8.4.2
+  sha256: 872f880de3fc3a5bdc88a11b39c9710c3497a547cfa9320bc3c5e62fbf272e79
   requires_dist:
   - colorama>=0.4 ; sys_platform == 'win32'
   - exceptiongroup>=1 ; python_full_version < '3.11'
@@ -1327,70 +1316,68 @@ packages:
   - setuptools ; extra == 'dev'
   - xmlschema ; extra == 'dev'
   requires_python: '>=3.9'
-- pypi: https://files.pythonhosted.org/packages/bc/16/4ea354101abb1287856baa4af2732be351c7bee728065aed451b678153fd/pytest_cov-6.2.1-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/ee/49/1377b49de7d0c1ce41292161ea0f721913fa8722c19fb9c1e3aa0367eecb/pytest_cov-7.0.0-py3-none-any.whl
   name: pytest-cov
-  version: 6.2.1
-  sha256: f5bc4c23f42f1cdd23c70b1dab1bbaef4fc505ba950d53e0081d0730dd7e86d5
+  version: 7.0.0
+  sha256: 3b8e9558b16cc1479da72058bdecf8073661c7f57f7d3c5f22a1c23507f2d861
   requires_dist:
-  - pytest>=6.2.5
-  - coverage[toml]>=7.5
+  - coverage[toml]>=7.10.6
   - pluggy>=1.2
-  - fields ; extra == 'testing'
-  - hunter ; extra == 'testing'
+  - pytest>=7
   - process-tests ; extra == 'testing'
   - pytest-xdist ; extra == 'testing'
   - virtualenv ; extra == 'testing'
   requires_python: '>=3.9'
-- conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.5-hec9711d_102_cp313.conda
-  build_number: 102
-  sha256: c2cdcc98ea3cbf78240624e4077e164dc9d5588eefb044b4097c3df54d24d504
-  md5: 89e07d92cf50743886f41638d58c4328
+- conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.7-h2b335a9_100_cp313.conda
+  build_number: 100
+  sha256: 16cc30a5854f31ca6c3688337d34e37a79cdc518a06375fe3482ea8e2d6b34c8
+  md5: 724dcf9960e933838247971da07fe5cf
   depends:
   - __glibc >=2.17,<3.0.a0
   - bzip2 >=1.0.8,<2.0a0
   - ld_impl_linux-64 >=2.36.1
-  - libexpat >=2.7.0,<3.0a0
+  - libexpat >=2.7.1,<3.0a0
   - libffi >=3.4.6,<3.5.0a0
-  - libgcc >=13
+  - libgcc >=14
   - liblzma >=5.8.1,<6.0a0
   - libmpdec >=4.0.0,<5.0a0
-  - libsqlite >=3.50.1,<4.0a0
+  - libsqlite >=3.50.4,<4.0a0
   - libuuid >=2.38.1,<3.0a0
   - libzlib >=1.3.1,<2.0a0
   - ncurses >=6.5,<7.0a0
-  - openssl >=3.5.0,<4.0a0
+  - openssl >=3.5.2,<4.0a0
   - python_abi 3.13.* *_cp313
   - readline >=8.2,<9.0a0
   - tk >=8.6.13,<8.7.0a0
   - tzdata
   license: Python-2.0
   purls: []
-  size: 33273132
-  timestamp: 1750064035176
+  size: 33583088
+  timestamp: 1756911465277
   python_site_packages_path: lib/python3.13/site-packages
-- conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.13.5-hf3f3da0_102_cp313.conda
-  build_number: 102
-  sha256: ee1b09fb5563be8509bb9b29b2b436a0af75488b5f1fa6bcd93fe0fba597d13f
-  md5: 123b7f04e7b8d6fc206cf2d3466f8a4b
+- conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.13.7-h5c937ed_100_cp313.conda
+  build_number: 100
+  sha256: b9776cc330fa4836171a42e0e9d9d3da145d7702ba6ef9fad45e94f0f016eaef
+  md5: 445d057271904b0e21e14b1fa1d07ba5
   depends:
   - __osx >=11.0
   - bzip2 >=1.0.8,<2.0a0
-  - libexpat >=2.7.0,<3.0a0
+  - libexpat >=2.7.1,<3.0a0
   - libffi >=3.4.6,<3.5.0a0
   - liblzma >=5.8.1,<6.0a0
   - libmpdec >=4.0.0,<5.0a0
-  - libsqlite >=3.50.1,<4.0a0
+  - libsqlite >=3.50.4,<4.0a0
   - libzlib >=1.3.1,<2.0a0
   - ncurses >=6.5,<7.0a0
-  - openssl >=3.5.0,<4.0a0
+  - openssl >=3.5.2,<4.0a0
   - python_abi 3.13.* *_cp313
   - readline >=8.2,<9.0a0
   - tk >=8.6.13,<8.7.0a0
   - tzdata
   license: Python-2.0
   purls: []
-  size: 12931515
-  timestamp: 1750062475020
+  size: 11926240
+  timestamp: 1756909724811
   python_site_packages_path: lib/python3.13/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
@@ -1427,17 +1414,17 @@ packages:
   requires_dist:
   - pyyaml
   requires_python: '>=3.9'
-- pypi: https://files.pythonhosted.org/packages/8b/6a/c6ec8e124bc621ce0706894f877c6f57d7c9c53cbc73510ac046d40b4dc7/rdkit-2025.3.5-cp313-cp313-manylinux_2_28_x86_64.whl
+- pypi: https://files.pythonhosted.org/packages/c1/82/b2330569fbff20c5f5495f69ae28d3e61dfbc055f00b7fe977905a574089/rdkit-2025.3.6-cp313-cp313-manylinux_2_28_x86_64.whl
   name: rdkit
-  version: 2025.3.5
-  sha256: 65c636e4ea0e4bbf80261155e19f96de8e178271513f8823a4364e2939ee5791
+  version: 2025.3.6
+  sha256: 8bb52f5fc9f1a93817264dffc0ac8b20cea71091f9b8a253ebd288aeae26032f
   requires_dist:
   - numpy
   - pillow
-- pypi: https://files.pythonhosted.org/packages/c6/1d/4cc7d00c388dde4cb4ce6ff7c4314f0f2c0e342d5b7a7b779fc12c32cf5a/rdkit-2025.3.5-cp313-cp313-macosx_11_0_arm64.whl
+- pypi: https://files.pythonhosted.org/packages/e7/36/1fb7644ff06817a9e3b67d70da53dea59b64c38badc49426e8338e36fbdd/rdkit-2025.3.6-cp313-cp313-macosx_11_0_arm64.whl
   name: rdkit
-  version: 2025.3.5
-  sha256: b564067066c97136c448c58ac796c66010d041a5fd5dccf8997461a1846e63b7
+  version: 2025.3.6
+  sha256: 760dc4d90cc30a96145062811136cd5d309a91a7eeacec0afcf0b079877f8be2
   requires_dist:
   - numpy
   - pillow
@@ -1481,25 +1468,25 @@ packages:
   requires_python: '>=3.9'
 - pypi: ./
   name: rowan-python
-  version: 2.1.3
-  sha256: 42fdb4e667a0c2c279bbf99762920eda972eb32ca9f885b57dcf438815833ecc
+  version: 2.1.5
+  sha256: 59ef0b1195e9f104c84465182fddecc1ab0606c00f5da8a2f73503c467d65a80
   requires_dist:
   - httpx
-  - stjames>=0.0.83
+  - stjames>=0.0.104
   - setuptools
   - rdkit
   - nest-asyncio
   requires_python: '>=3.9'
   editable: true
-- pypi: https://files.pythonhosted.org/packages/2c/0d/15b72c5fe6b1e402a543aa9d8960e0a7e19dfb079f5b0b424db48b7febab/ruff-0.12.11-py3-none-macosx_11_0_arm64.whl
+- pypi: https://files.pythonhosted.org/packages/44/cf/40bc7221a949470307d9c35b4ef5810c294e6cfa3caafb57d882731a9f42/ruff-0.13.0-py3-none-macosx_11_0_arm64.whl
   name: ruff
-  version: 0.12.11
-  sha256: d69fb9d4937aa19adb2e9f058bc4fbfe986c2040acb1a4a9747734834eaa0bfd
+  version: 0.13.0
+  sha256: 64de45f4ca5441209e41742d527944635a05a6e7c05798904f39c85bafa819e3
   requires_python: '>=3.7'
-- pypi: https://files.pythonhosted.org/packages/80/22/3c6cef96627f89b344c933781ed38329bfb87737aa438f15da95907cbfd5/ruff-0.12.11-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
+- pypi: https://files.pythonhosted.org/packages/a8/a6/7985ad1778e60922d4bef546688cd8a25822c58873e9ff30189cfe5dc4ab/ruff-0.13.0-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
   name: ruff
-  version: 0.12.11
-  sha256: 4fc58f9266d62c6eccc75261a665f26b4ef64840887fc6cbc552ce5b29f96cc8
+  version: 0.13.0
+  sha256: 03447f3d18479df3d24917a92d768a89f873a7181a064858ea90a804a7538991
   requires_python: '>=3.7'
 - pypi: https://files.pythonhosted.org/packages/a3/dc/17031897dae0efacfea57dfd3a82fdd2a2aeb58e0ff71b77b87e44edc772/setuptools-80.9.0-py3-none-any.whl
   name: setuptools
@@ -1581,10 +1568,10 @@ packages:
   - pygments ; extra == 'tests'
   - littleutils ; extra == 'tests'
   - cython ; extra == 'tests'
-- pypi: https://files.pythonhosted.org/packages/ed/96/f3b274b32a711fad65f317731411a6fefc65c6d738926dc9d1e607bddb81/stjames-0.0.102-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/00/f0/e816b819334c25a221ac1e10b2d24a8428233364b6511191cd7894f5390f/stjames-0.0.105-py3-none-any.whl
   name: stjames
-  version: 0.0.102
-  sha256: 234b3e9680d1eaaf613cb8cc9f2084f8fe4920d0ac566e1e503c9e8d4ff73a4e
+  version: 0.0.105
+  sha256: e9e4a3eb3478e8761855a6274bd79647a965954f2e0ca2490c3b0a2a2441ad25
   requires_dist:
   - pydantic>=2.4
   - numpy

{rowan_python-2.1.3 → rowan_python-2.1.5}/pyproject.toml RENAMED Viewed

@@ -1,6 +1,6 @@
 [project]
 name = "rowan-python"
-version = "2.1.3"
+version = "2.1.5"
 description = "Rowan Python Library"
 readme = "README.md"
 requires-python = ">=3.9"
@@ -9,7 +9,7 @@ authors = [
 ]
 dependencies = [
     "httpx",
-    "stjames>=0.0.83",
+    "stjames>=0.0.104",
     "setuptools",
     "rdkit",
     "nest-asyncio",

rowan_python-2.1.5/rowan/constants.py ADDED Viewed

@@ -0,0 +1,3 @@
+import os
+API_URL = os.getenv("ROWAN_API_URL", default="https://api.rowansci.com")

{rowan_python-2.1.3 → rowan_python-2.1.5}/rowan/utils.py RENAMED Viewed

@@ -47,6 +47,7 @@ def api_client() -> Generator[httpx.Client, None, None]:
     with httpx.Client(
         base_url=API_URL,
         headers={"X-API-Key": get_api_key()},
+        timeout=30,
     ) as client:
         yield client

{rowan_python-2.1.3 → rowan_python-2.1.5}/rowan/workflow.py RENAMED Viewed

@@ -1,6 +1,6 @@
 import time
 from datetime import datetime
-from typing import Any, Self, TypeAlias
+from typing import Any, Literal, Self, TypeAlias
 import stjames
 from pydantic import BaseModel, Field
@@ -493,6 +493,7 @@ def submit_conformer_search_workflow(
 def submit_solubility_workflow(
     initial_smiles: str,
+    solubility_method: Literal["fastsolv", "kingfisher", "esol"] = "fastsolv",
     solvents: list[str] | None = None,
     temperatures: list[float] | None = None,
     name: str = "Solubility Workflow",
@@ -502,6 +503,7 @@ def submit_solubility_workflow(
     """
     Submits a solubility workflow to the API.
+    :param solubility_method: The name of the desired model for solubility prediction.
     :param initial_smiles: The smiles of the molecule to calculate the solubility of.
     :param solvents: The list of solvents to use for the calculation.
     :param temperatures: The list of temperatures to use for the calculation.
@@ -520,6 +522,7 @@ def submit_solubility_workflow(
     workflow = stjames.SolubilityWorkflow(
         initial_smiles=initial_smiles,
+        solubility_method=solubility_method,
         solvents=solvents,
         temperatures=temperatures,
     )
@@ -857,7 +860,8 @@ def submit_macropka_workflow(
     max_pH: int = 14,
     min_charge: int = -2,
     max_charge: int = 2,
-    compute_solvation_energy: bool = True,
+    compute_solvation_energy: bool = False,
+    compute_aqueous_solubility: bool = False,
     name: str = "Macropka Workflow",
     folder_uuid: str | None = None,
     max_credits: int | None = None,
@@ -870,6 +874,7 @@ def submit_macropka_workflow(
     :param max_pH: The maximum pH to use in the macropka workflow.
     :param min_charge: The minimum charge to use in the macropka workflow.
     :param max_charge: The maximum charge to use in the macropka workflow.
+    :param compute_aqueous_solubility: Whether to compute the aqueous solubility for each pH.
     :param compute_solvation_energy: Whether to compute the solvation energy.
     :param name: The name of the workflow.
     :param folder_uuid: The UUID of the folder to store the workflow in.
@@ -885,6 +890,7 @@ def submit_macropka_workflow(
         min_charge=min_charge,
         max_charge=max_charge,
         compute_solvation_energy=compute_solvation_energy,
+        compute_aqueous_solubility=compute_aqueous_solubility,
     )
     data = {
@@ -1021,8 +1027,9 @@ def submit_docking_workflow(
     protein: str | Protein,
     pocket: list[list[float]],
     initial_molecule: dict[str, Any] | StJamesMolecule | RdkitMol | None = None,
-    do_csearch: bool = True,
-    do_optimization: bool = True,
+    do_csearch: bool = False,
+    do_optimization: bool = False,
+    do_pose_refinement: bool = False,
     name: str = "Docking Workflow",
     folder_uuid: str | None = None,
     max_credits: int | None = None,
@@ -1034,6 +1041,7 @@ def submit_docking_workflow(
     :param initial_molecule: The initial molecule to be docked
     :param do_csearch: Whether to perform a conformational search on the ligand.
     :param do_optimization: Whether to perform an optimization on the ligand.
+    :param do_pose_refinement: Whether or not to optimize output poses.
     :param name: The name of the workflow.
     :param folder_uuid: The UUID of the folder to place the workflow in.
     :param max_credits: The maximum number of credits to use for the workflow.
@@ -1055,6 +1063,7 @@ def submit_docking_workflow(
         pocket=pocket,
         do_csearch=do_csearch,
         do_optimization=do_optimization,
+        do_pose_refinement=do_pose_refinement
     )
     data = {
@@ -1070,3 +1079,108 @@ def submit_docking_workflow(
         response = client.post("/workflow", json=data)
         response.raise_for_status()
         return Workflow(**response.json())
+def submit_ion_mobility_workflow(
+    initial_molecule: dict[str, Any] | StJamesMolecule | RdkitMol,
+    temperature: float = 300,
+    protonate: bool = False,
+    do_csearch: bool = True,
+    do_optimization: bool = True,
+    name: str = "Ion-Mobility Workflow",
+    folder_uuid: str | None = None,
+    max_credits: int | None = None,
+) -> Workflow:
+    """
+    Submits an ion-mobility workflow to the API.
+    :param initial_molecule: The molecule used in the scan.
+    :param temperature: The temperature at which to predict CCS values.
+    :param protonate: Whether or not to automatically detect protonation site.
+        If `True`, every basic site will be protonated and values returned for the most stable.
+    :param do_csearch: Whether to perform a conformational search on the molecule.
+    :param do_optimization: Whether to perform an optimization on the molecule.
+    :param name: The name of the workflow.
+    :param folder_uuid: The UUID of the folder to store the workflow in.
+    :param max_credits: The maximum number of credits to use for the workflow.
+    :return: A Workflow object representing the submitted workflow.
+    :raises requests.HTTPError: if the request to the API fails.
+    """
+    if isinstance(initial_molecule, StJamesMolecule):
+        initial_molecule = initial_molecule.model_dump()
+    elif isinstance(initial_molecule, RdkitMol):
+        initial_molecule = StJamesMolecule.from_rdkit(initial_molecule, cid=0)
+    workflow = stjames.IonMobilityWorkflow(
+        initial_molecule=initial_molecule,
+        temperature=temperature,
+        protonate=protonate,
+        do_csearch=do_csearch,
+        do_optimization=do_optimization,
+    )
+    data = {
+        "name": name,
+        "folder_uuid": folder_uuid,
+        "workflow_type": "ion_mobility",
+        "workflow_data": workflow.model_dump(),
+        "initial_molecule": initial_molecule,
+        "max_credits": max_credits,
+    }
+    with api_client() as client:
+        response = client.post("/workflow", json=data)
+        response.raise_for_status()
+        return Workflow(**response.json())
+def submit_nmr_workflow(
+    initial_molecule: dict[str, Any] | StJamesMolecule | RdkitMol,
+    solvent: str | None = "chloroform",
+    do_csearch: bool = True,
+    do_optimization: bool = True,
+    name: str = "NMR Workflow",
+    folder_uuid: str | None = None,
+    max_credits: int | None = None,
+) -> Workflow:
+    """
+    Submits an NMR-prediction workflow to the API.
+    :param initial_molecule: The molecule used in the scan.
+    :param solvent: The solvent in which to compute NMR spectra.
+    :param do_csearch: Whether to perform a conformational search on the input structure.
+    :param do_optimization: Whether to perform an optimization on the input structure.
+    :param name: The name of the workflow.
+    :param folder_uuid: The UUID of the folder to store the workflow in.
+    :param max_credits: The maximum number of credits to use for the workflow.
+    :return: A Workflow object representing the submitted workflow.
+    :raises requests.HTTPError: if the request to the API fails.
+    """
+    if isinstance(initial_molecule, StJamesMolecule):
+        initial_molecule = initial_molecule.model_dump()
+    elif isinstance(initial_molecule, RdkitMol):
+        initial_molecule = StJamesMolecule.from_rdkit(initial_molecule, cid=0)
+    workflow_data = {"initial_molecule": initial_molecule, "solvent": solvent}
+    if not do_csearch:
+        workflow_data["conf_gen_settings"] = None
+    if not do_optimization:
+        workflow_data["multistage_opt_settings"] = None
+    workflow = stjames.NMRSpectroscopyWorkflow.model_validate(workflow_data)
+    data = {
+        "name": name,
+        "folder_uuid": folder_uuid,
+        "workflow_type": "nmr",
+        "workflow_data": workflow.model_dump(serialize_as_any=True),
+        "initial_molecule": initial_molecule,
+        "max_credits": max_credits,
+    }
+    with api_client() as client:
+        response = client.post("/workflow", json=data)
+        response.raise_for_status()
+        return Workflow(**response.json())

rowan_python-2.1.3/rowan/constants.py DELETED Viewed

	@@ -1 +0,0 @@
1	- API_URL = "https://api.rowansci.com"

{rowan_python-2.1.3 → rowan_python-2.1.5}/.envrc RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/.github/workflows/python-publish.yml RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/.github/workflows/test.yml RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/.gitignore RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/.pre-commit-config.yaml RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/LICENSE RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/README.md RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/docs/images/deciduous-tree-favicon.png RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/docs/index.md RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/docs/rowan_rdkit.md RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/docs/stylesheets/colors.css RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/basic_calculation.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/basic_calculation_from_json.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/basic_calculation_with_constraint.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/basic_calculation_with_solvent.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/bde.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/cofolding_screen.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/conformer_dependent_redox.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/conformers.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/data/workflow_example.json RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/docking_screen.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/fukui_index.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/irc.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/multistage_opt.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/optimization.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/phenol_pka.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/pka.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/protein_cofolding.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/redox_potential.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/scan.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/examples/tautomer.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/mkdocs.yml RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/rowan/__init__.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/rowan/folder.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/rowan/project.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/rowan/protein.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/rowan/py.typed RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/rowan/rowan_rdkit/__init__.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/rowan/rowan_rdkit/chem_utils.py RENAMED Viewed

File without changes

{rowan_python-2.1.3 → rowan_python-2.1.5}/rowan/user.py RENAMED Viewed

File without changes

rowan-python 2.1.3__tar.gz → 2.1.5__tar.gz

rowan-python 2.1.3tar.gz → 2.1.5tar.gz