rowan-python 3.0.10__py3-none-any.whl → 3.0.11__py3-none-any.whl

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/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.

{rowan_python-3.0.10.dist-info → rowan_python-3.0.11.dist-info}/METADATA

@@ -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.dist-info → rowan_python-3.0.11.dist-info}/RECORD

@@ -18,12 +18,12 @@ rowan/workflows/admet.py,sha256=0_wIwXXLfHF-3kgGx_1EM1ljjaYHLeEijJ-GbMYxpL8,2904
 rowan/workflows/analogue_docking.py,sha256=LJpbbaug0tZ9Cg-m0b7EgGH5hJ5894fHOC16Wefx7mE,9206
 rowan/workflows/base.py,sha256=AyV4ZBta4vz0eiOCi9mcDPTbh-30x-11lfKKwcRJdQw,30330
 rowan/workflows/basic_calculation.py,sha256=FKYczKpYaGE-koaHKi2VARmV9Nhqr0lTOx0Jv1RzC7k,10835
-rowan/workflows/batch_docking.py,sha256=u_4hH7OeWkIbXqEm4uWTc3p0u9mpnR8EWqWCw7sVya4,3581
+rowan/workflows/batch_docking.py,sha256=IRsqbYzJ_WGET9Vu_U7ffNpMthhi9Z679zkUqMVKCGo,3620
 rowan/workflows/bde.py,sha256=JJUx2wFJ8yZu0sqIn7Jkm6B6O84WrrpAstCck8c7FLI,5621
 rowan/workflows/conformer_search.py,sha256=rzarx3PKRM2rf9x1F17Jg8ZCed7_3-yEBan4g0b2HK4,9868
 rowan/workflows/constants.py,sha256=el8jWE9gnGTLNWn5_n_V0H362vIRneOqgy7BOQ8CScg,575
 rowan/workflows/descriptors.py,sha256=rGrNca6kA4SzX5BAOjP6rE91MOLTvCWSYKF_LW2Z0y4,2963
-rowan/workflows/docking.py,sha256=wmE7QJu1uDHBDynTT1XesXXAZtpB6xLjZUKsHOQyCcU,7386
+rowan/workflows/docking.py,sha256=T-_wTyuxV0DFHLJn4JDy6zJoQETPqG6lM1A2cI4YXUY,7425
 rowan/workflows/double_ended_ts_search.py,sha256=abBblMkshhbzq5UTwIf-ovNFxY8Ltp2O-bGu_plkI58,7806
 rowan/workflows/electronic_properties.py,sha256=ia4mlmgnioEuLDrcgDuxAyyI6VqRkdxBqshjb9uiEI8,8385
 rowan/workflows/fukui.py,sha256=wLimH3QmorSpvkovRPlI91VuxHG4J91F2EcLYqg3eP0,5112
@@ -51,7 +51,7 @@ rowan/workflows/solvent_dependent_conformers.py,sha256=ovvnhCE4xlkpdhccLHEq7oBJR
 rowan/workflows/spin_states.py,sha256=c0y2cwO9NE8DmxmQ9ZouA5QoBhxgZiTYFIqhC-geVAo,7382
 rowan/workflows/strain.py,sha256=N-CoOT-hjYzjYTMYR9Uzoy4EhnrLQEOeDNSNphsUIXQ,6380
 rowan/workflows/tautomer_search.py,sha256=GB96BjvVsJDgLCTH4S4nkAlBoCvKud_18Y3PTY9Q528,5779
-rowan_python-3.0.10.dist-info/METADATA,sha256=YmNtnjgDWfXkYpKxuCNfZLHt6uC_YBQTvq9J7Rubt2A,1601
-rowan_python-3.0.10.dist-info/WHEEL,sha256=QccIxa26bgl1E6uMy58deGWi-0aeIkkangHcxk2kWfw,87
-rowan_python-3.0.10.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
-rowan_python-3.0.10.dist-info/RECORD,,
+rowan_python-3.0.11.dist-info/METADATA,sha256=YvbKSL7wGaXuiFFHhnXUEvUvLj0G6Dx-HXOY5kw8X3I,1601
+rowan_python-3.0.11.dist-info/WHEEL,sha256=QccIxa26bgl1E6uMy58deGWi-0aeIkkangHcxk2kWfw,87
+rowan_python-3.0.11.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
+rowan_python-3.0.11.dist-info/RECORD,,