Merge pull request #43 from ecrl/dev

Wrapper function now defaults to retaining compound order
ecrl · Dec 10, 2022 · 4b18d4a · 4b18d4a
2 parents 034b798 + fde9783
commit 4b18d4a
Show file tree

Hide file tree

Showing 4 changed files with 5 additions and 5 deletions.
diff --git a/azure-pipelines.yml b/azure-pipelines.yml
@@ -12,7 +12,7 @@ pool:
 steps:
 - task: UsePythonVersion@0
   inputs:
-    versionSpec: '3.6'
+    versionSpec: '3.8'
     architecture: 'x64'
 
 - script: |
@@ -23,4 +23,4 @@ steps:
 - script: |
     cd tests
     python test.py
-  displayName: 'unittest'
+  displayName: 'Unit Testing'
diff --git a/padelpy/__init__.py b/padelpy/__init__.py
@@ -1,3 +1,3 @@
 from .wrapper import padeldescriptor
 from .functions import from_mdl, from_smiles, from_sdf
-__version__ = '0.1.10'
+__version__ = '0.1.13'
diff --git a/padelpy/version.py b/padelpy/version.py
@@ -1,4 +1,4 @@
-VERSION = (0, 1, 12, "")
+VERSION = (0, 1, 13, "")
 
 __version__ = ".".join(map(str, VERSION[:-1]))
 __release__ = ".".join(map(str, VERSION))
diff --git a/padelpy/wrapper.py b/padelpy/wrapper.py
@@ -65,7 +65,7 @@ def padeldescriptor(maxruntime: int = -1,
                     maxcpdperfile: int = 0,
                     removesalt: bool = False,
                     retain3d: bool = False,
-                    retainorder: bool = False,
+                    retainorder: bool = True,
                     standardizenitro: bool = False,
                     standardizetautomers: bool = False,
                     tautomerlist: str = None,