PyPI - rowan-python - Versions diffs - 2.1.3__tar.gz → 2.1.4__tar.gz - Mend

rowan-python 2.1.3tar.gz → 2.1.4tar.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 (49) hide show

{rowan_python-2.1.3 → rowan_python-2.1.4}/PKG-INFO RENAMED Viewed

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 2.1.3
+Version: 2.1.4
 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-2.1.3 → rowan_python-2.1.4}/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-2.1.4/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-2.1.3 → rowan_python-2.1.4}/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-2.1.3 → rowan_python-2.1.4}/pixi.lock RENAMED Viewed

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-  timestamp: 1753903801049
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   - libgcc >=13
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+  arch: x86_64
+  platform: linux
   license: 0BSD
   purls: []
   size: 112894
@@ -782,6 +810,8 @@ packages:
   - __osx >=11.0
   constrains:
   - xz 5.8.1.*
+  arch: arm64
+  platform: osx
   license: 0BSD
   purls: []
   size: 92286
@@ -792,6 +822,8 @@ packages:
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   - __glibc >=2.17,<3.0.a0
   - libgcc >=13
+  arch: x86_64
+  platform: linux
   license: BSD-2-Clause
   license_family: BSD
   purls: []
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   md5: 85ccccb47823dd9f7a99d2c7f530342f
   depends:
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+  arch: arm64
+  platform: osx
   license: BSD-2-Clause
   license_family: BSD
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@@ -814,6 +848,8 @@ packages:
   - __glibc >=2.17,<3.0.a0
   - libgcc >=14
   - libzlib >=1.3.1,<2.0a0
+  arch: x86_64
+  platform: linux
   license: blessing
   purls: []
   size: 932581
@@ -825,6 +861,8 @@ packages:
   - __osx >=11.0
   - icu >=75.1,<76.0a0
   - libzlib >=1.3.1,<2.0a0
+  arch: arm64
+  platform: osx
   license: blessing
   purls: []
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@@ -834,6 +872,8 @@ packages:
   md5: 40b61aab5c7ba9ff276c41cfffe6b80b
   depends:
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+  arch: x86_64
+  platform: linux
   license: BSD-3-Clause
   license_family: BSD
   purls: []
@@ -847,6 +887,8 @@ packages:
   - libgcc >=13
   constrains:
   - zlib 1.3.1 *_2
+  arch: x86_64
+  platform: linux
   license: Zlib
   license_family: Other
   purls: []
@@ -859,15 +901,17 @@ packages:
   - __osx >=11.0
   constrains:
   - zlib 1.3.1 *_2
+  arch: arm64
+  platform: osx
   license: Zlib
   license_family: Other
   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
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-  version: 3.8.2
-  sha256: 5c83764dbd4e00bdd94d85a19b8d55ccca20fe35b2e678a1422b380324dd5f24
+  version: '3.9'
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   requires_dist:
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   - coverage ; extra == 'testing'
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   requires_dist:
   - click>=7.0
-  - colorama>=0.4 ; sys_platform == 'win32'
+  - colorama>=0.4 ; platform_system == 'Windows'
   - ghp-import>=1.0
   - importlib-metadata>=4.4 ; python_full_version < '3.10'
   - jinja2>=2.11.1
@@ -924,7 +968,7 @@ packages:
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   - babel==2.9.0 ; extra == 'min-versions'
   - click==7.0 ; extra == 'min-versions'
-  - colorama==0.4 ; sys_platform == 'win32' and extra == 'min-versions'
+  - colorama==0.4 ; platform_system == 'Windows' and extra == 'min-versions'
   - ghp-import==1.0 ; extra == 'min-versions'
   - importlib-metadata==4.4 ; python_full_version < '3.10' and extra == 'min-versions'
   - jinja2==2.11.1 ; extra == 'min-versions'
@@ -1059,6 +1103,8 @@ packages:
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   - __glibc >=2.17,<3.0.a0
   - libgcc >=13
+  arch: x86_64
+  platform: linux
   license: X11 AND BSD-3-Clause
   purls: []
   size: 891641
@@ -1068,6 +1114,8 @@ packages:
   md5: 068d497125e4bf8a66bf707254fff5ae
   depends:
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+  arch: arm64
+  platform: osx
   license: X11 AND BSD-3-Clause
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   size: 797030
@@ -1099,6 +1147,8 @@ packages:
   - __glibc >=2.17,<3.0.a0
   - ca-certificates
   - libgcc >=14
+  arch: x86_64
+  platform: linux
   license: Apache-2.0
   license_family: Apache
   purls: []
@@ -1110,6 +1160,8 @@ packages:
   depends:
   - __osx >=11.0
   - ca-certificates
+  arch: arm64
+  platform: osx
   license: Apache-2.0
   license_family: Apache
   purls: []
@@ -1275,7 +1327,7 @@ packages:
   - typing-extensions>=4.12.2
   - typing-inspection>=0.4.0
   - email-validator>=2.0.0 ; extra == 'email'
-  - tzdata ; python_full_version >= '3.9' and sys_platform == 'win32' and extra == 'timezone'
+  - tzdata ; python_full_version >= '3.9' and platform_system == 'Windows' and extra == 'timezone'
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 - pypi: https://files.pythonhosted.org/packages/3a/cc/5999d1eb705a6cefc31f0b4a90e9f7fc400539b1a1030529700cc1b51838/pydantic_core-2.33.2-cp313-cp313-macosx_11_0_arm64.whl
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@@ -1307,10 +1359,10 @@ packages:
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+- pypi: https://files.pythonhosted.org/packages/a8/a4/20da314d277121d6534b3a980b29035dcd51e6744bd79075a6ce8fa4eb8d/pytest-8.4.2-py3-none-any.whl
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-  version: 8.4.1
-  sha256: 539c70ba6fcead8e78eebbf1115e8b589e7565830d7d006a8723f19ac8a0afb7
+  version: 8.4.2
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   requires_dist:
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@@ -1341,56 +1393,60 @@ packages:
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   - 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
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-  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
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+  - 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
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   - 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
+  arch: x86_64
+  platform: linux
   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
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-  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:
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-  - libexpat >=2.7.0,<3.0a0
+  - libexpat >=2.7.1,<3.0a0
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   - 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
+  arch: arm64
+  platform: osx
   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 +1483,17 @@ packages:
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-- 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:
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   - 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
@@ -1452,6 +1508,8 @@ packages:
   depends:
   - libgcc >=13
   - ncurses >=6.5,<7.0a0
+  arch: x86_64
+  platform: linux
   license: GPL-3.0-only
   license_family: GPL
   purls: []
@@ -1462,6 +1520,8 @@ packages:
   md5: 63ef3f6e6d6d5c589e64f11263dc5676
   depends:
   - ncurses >=6.5,<7.0a0
+  arch: arm64
+  platform: osx
   license: GPL-3.0-only
   license_family: GPL
   purls: []
@@ -1479,10 +1539,10 @@ packages:
   - pysocks>=1.5.6,!=1.5.7 ; extra == 'socks'
   - chardet>=3.0.2,<6 ; extra == 'use-chardet-on-py3'
   requires_python: '>=3.9'
-- pypi: ./
+- pypi: .
   name: rowan-python
-  version: 2.1.3
-  sha256: 42fdb4e667a0c2c279bbf99762920eda972eb32ca9f885b57dcf438815833ecc
+  version: 2.1.4
+  sha256: 726135edf32d91b49a5c48774f93f208e0a2fbf4b857edc4975cf7678209942a
   requires_dist:
   - httpx
   - stjames>=0.0.83
@@ -1491,15 +1551,15 @@ packages:
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   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/53/06/8deb52d48a9a624fd37390555d9589e719eac568c020b27e96eed671f25f/ruff-0.12.12-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
   name: ruff
-  version: 0.12.11
-  sha256: d69fb9d4937aa19adb2e9f058bc4fbfe986c2040acb1a4a9747734834eaa0bfd
+  version: 0.12.12
+  sha256: 2afc2fa864197634e549d87fb1e7b6feb01df0a80fd510d6489e1ce8c0b1cc45
   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/e8/d2/9e3e40d399abc95336b1843f52fc0daaceb672d0e3c9290a28ff1a96f79d/ruff-0.12.12-py3-none-macosx_11_0_arm64.whl
   name: ruff
-  version: 0.12.11
-  sha256: 4fc58f9266d62c6eccc75261a665f26b4ef64840887fc6cbc552ce5b29f96cc8
+  version: 0.12.12
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 - pypi: https://files.pythonhosted.org/packages/a3/dc/17031897dae0efacfea57dfd3a82fdd2a2aeb58e0ff71b77b87e44edc772/setuptools-80.9.0-py3-none-any.whl
   name: setuptools
@@ -1581,10 +1641,10 @@ packages:
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   - littleutils ; extra == 'tests'
   - cython ; extra == 'tests'
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+- pypi: https://files.pythonhosted.org/packages/67/91/612fc9a73e83e3a989fee4a011efd90f2bd9f59e44082287597166b1102f/stjames-0.0.104-py3-none-any.whl
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-  version: 0.0.102
-  sha256: 234b3e9680d1eaaf613cb8cc9f2084f8fe4920d0ac566e1e503c9e8d4ff73a4e
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@@ -1599,6 +1659,8 @@ packages:
   - __glibc >=2.17,<3.0.a0
   - libgcc >=13
   - libzlib >=1.3.1,<2.0a0
+  arch: x86_64
+  platform: linux
   license: TCL
   license_family: BSD
   purls: []
@@ -1610,6 +1672,8 @@ packages:
   depends:
   - __osx >=11.0
   - libzlib >=1.3.1,<2.0a0
+  arch: arm64
+  platform: osx
   license: TCL
   license_family: BSD
   purls: []

{rowan_python-2.1.3 → rowan_python-2.1.4}/pyproject.toml RENAMED Viewed

@@ -1,6 +1,6 @@
 [project]
 name = "rowan-python"
-version = "2.1.3"
+version = "2.1.4"
 description = "Rowan Python Library"
 readme = "README.md"
 requires-python = ">=3.9"

{rowan_python-2.1.3 → rowan_python-2.1.4}/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,
     )
@@ -857,6 +860,7 @@ def submit_macropka_workflow(
     max_pH: int = 14,
     min_charge: int = -2,
     max_charge: int = 2,
+    compute_aqueous_solubility: bool = False,
     compute_solvation_energy: bool = True,
     name: str = "Macropka Workflow",
     folder_uuid: str | 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 = {