diff --git a/padelpy/__init__.py b/padelpy/__init__.py index 8770971..b6bb4c6 100644 --- a/padelpy/__init__.py +++ b/padelpy/__init__.py @@ -1,3 +1,3 @@ from padelpy.wrapper import padeldescriptor from padelpy.functions import from_mdl, from_smiles -__version__ = '0.1.3' +__version__ = '0.1.4' diff --git a/padelpy/__pycache__/__init__.cpython-37.pyc b/padelpy/__pycache__/__init__.cpython-37.pyc deleted file mode 100644 index ebf10c8..0000000 Binary files a/padelpy/__pycache__/__init__.cpython-37.pyc and /dev/null differ diff --git a/padelpy/__pycache__/functions.cpython-37.pyc b/padelpy/__pycache__/functions.cpython-37.pyc deleted file mode 100644 index 6017e56..0000000 Binary files a/padelpy/__pycache__/functions.cpython-37.pyc and /dev/null differ diff --git a/padelpy/__pycache__/wrapper.cpython-37.pyc b/padelpy/__pycache__/wrapper.cpython-37.pyc deleted file mode 100644 index 16f3d8b..0000000 Binary files a/padelpy/__pycache__/wrapper.cpython-37.pyc and /dev/null differ diff --git a/padelpy/functions.py b/padelpy/functions.py index 3d57c0f..b750dae 100644 --- a/padelpy/functions.py +++ b/padelpy/functions.py @@ -2,7 +2,7 @@ # -*- coding: utf-8 -*- # # padelpy/functions.py -# v.0.1.3 +# v.0.1.4 # Developed in 2019 by Travis Kessler # # Contains various functions commonly used with PaDEL-Descriptor diff --git a/padelpy/wrapper.py b/padelpy/wrapper.py index 906ba4a..e1bcfda 100644 --- a/padelpy/wrapper.py +++ b/padelpy/wrapper.py @@ -2,7 +2,7 @@ # -*- coding: utf-8 -*- # # padelpy/wrapper.py -# v.0.1.3 +# v.0.1.4 # Developed in 2019 by Travis Kessler # # Contains the `padeldescriptor` function, a wrapper for PaDEL-Descriptor @@ -117,7 +117,7 @@ def padeldescriptor(maxruntime: int=-1, waitingjobs: int=-1, threads: int=-1, if usefilenameasmolname is True: command += ' -usefilenameasmolname' - p = Popen(command, stdout=PIPE, stderr=PIPE) + p = Popen(command.split(), stdout=PIPE, stderr=PIPE) _, err = p.communicate() if err != b'': raise RuntimeError('PaDEL-Descriptor encountered an error: {}'.format( diff --git a/setup.py b/setup.py index a17deee..b03e4af 100644 --- a/setup.py +++ b/setup.py @@ -2,7 +2,7 @@ setup( name='padelpy', - version='0.1.3', + version='0.1.4', description='A Python wrapper for PaDEL-Descriptor', url='https://github.com/ecrl/padelpy', author='Travis Kessler',