rowan-python 3.0.10__tar.gz → 3.0.11__tar.gz

{rowan_python-3.0.10 → rowan_python-3.0.11}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 3.0.10
+Version: 3.0.11
 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-3.0.10 → rowan_python-3.0.11}/pixi.lock

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-  - importlib-metadata>=6.6 ; python_full_version < '3.8'
-  - platformdirs>=3.9.1,<5
-  - python-discovery>=1.3.1
-  - typing-extensions>=4.13.2 ; python_full_version < '3.11'
-  requires_python: '>=3.8'
 - pypi: https://files.pythonhosted.org/packages/f4/7e/a72dd26f3b0f4f2bf1dd8923c85f7ceb43172af56d63c7383eb62b332364/pygments-2.20.0-py3-none-any.whl
   name: pygments
   version: 2.20.0
@@ -1836,3 +1823,16 @@ packages:
   - email-validator>=2.0.0 ; extra == 'email'
   - tzdata ; python_full_version >= '3.9' and sys_platform == 'win32' and extra == 'timezone'
   requires_python: '>=3.9'
+- pypi: https://files.pythonhosted.org/packages/ff/dc/ac4f3a987a87e1a18556896f257c4e15c95ed157b7975347ec6b313b75ce/virtualenv-21.4.1-py3-none-any.whl
+  name: virtualenv
+  version: 21.4.1
+  sha256: caf4ff72d1b4039057f41d8e8466e859513d67c0400d9c6b62c02c9d1ebc3e12
+  requires_dist:
+  - distlib>=0.3.7,<1
+  - filelock>=3.24.2,<4 ; python_full_version >= '3.10'
+  - filelock>=3.16.1,<=3.19.1 ; python_full_version < '3.10'
+  - importlib-metadata>=6.6 ; python_full_version < '3.8'
+  - platformdirs>=3.9.1,<5
+  - python-discovery>=1.4
+  - typing-extensions>=4.13.2 ; python_full_version < '3.11'
+  requires_python: '>=3.8'

{rowan_python-3.0.10 → rowan_python-3.0.11}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "rowan-python"
-version = "3.0.10"
+version = "3.0.11"
 description = "Rowan Python Library"
 readme = "README.md"
 requires-python = ">=3.12"

{rowan_python-3.0.10 → rowan_python-3.0.11}/rowan/workflows/batch_docking.py

@@ -52,7 +52,7 @@ def submit_batch_docking_workflow(
 
     :param smiles_list: SMILES strings to dock.
     :param protein: Protein to dock (UUID or Protein object).
-    :param pocket: Binding pocket coordinates [[x,y,z], [x,y,z]].
+    :param pocket: Binding pocket as ``[[cx, cy, cz], [sx, sy, sz]]`` — center (Å) and box size (Å).
     :param executable: Which docking implementation to use.
     :param scoring_function: Which docking scoring function to use.
     :param exhaustiveness: Docking exhaustiveness parameter.

{rowan_python-3.0.10 → rowan_python-3.0.11}/rowan/workflows/docking.py

@@ -151,7 +151,7 @@ def submit_docking_workflow(
     Submits a docking workflow to the API.
 
     :param protein: Protein to dock. Can be input as a uuid or a Protein object.
-    :param pocket: Binding pocket coordinates [[x,y,z], [x,y,z]].
+    :param pocket: Binding pocket as ``[[cx, cy, cz], [sx, sy, sz]]`` — center (Å) and box size (Å).
     :param initial_molecule: Initial molecule to be docked.
     :param executable: Which docking implementation to use.
     :param scoring_function: Which docking scoring function to use.