diff --git a/azure-pipelines.yml b/azure-pipelines.yml index 294796a..c78004c 100644 --- 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 index 011cc1a..1180e4c 100644 --- 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 index 70ba979..bc8fe80 100644 --- 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 index 9c1f927..0993833 100644 --- 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,