Merge pull request #3 from ECRL/dev

Bug fix
ecrl · Jun 10, 2019 · ccb694f · ccb694f
2 parents 7b9d8fb + 7417b85
commit ccb694f
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Showing 4 changed files with 6 additions and 4 deletions.
diff --git 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__ = '0.1.4'
+__version__ = '0.1.5'
diff --git a/padelpy/functions.py b/padelpy/functions.py
@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 #
 # padelpy/functions.py
-# v.0.1.4
+# v.0.1.5
 # Developed in 2019 by Travis Kessler <[email protected]>
 #
 # Contains various functions commonly used with PaDEL-Descriptor
@@ -57,6 +57,7 @@ def from_smiles(smiles: str, output_csv: str=None, descriptors: bool=True,
                 fingerprints=fingerprints,
                 maxruntime=1000*timeout
             )
+            break
         except RuntimeError as exception:
             if attempt == 2:
                 remove('{}.smi'.format(timestamp))
@@ -122,6 +123,7 @@ def from_mdl(mdl_file: str, output_csv: str=None, descriptors: bool=True,
                 fingerprints=fingerprints,
                 maxruntime=1000*timeout
             )
+            break
         except RuntimeError as exception:
             if attempt == 2:
                 if not save_csv:

diff --git a/padelpy/wrapper.py b/padelpy/wrapper.py
@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 #
 # padelpy/wrapper.py
-# v.0.1.4
+# v.0.1.5
 # Developed in 2019 by Travis Kessler <[email protected]>
 #
 # Contains the `padeldescriptor` function, a wrapper for PaDEL-Descriptor

diff --git a/setup.py b/setup.py
@@ -2,7 +2,7 @@
 
 setup(
     name='padelpy',
-    version='0.1.4',
+    version='0.1.5',
     description='A Python wrapper for PaDEL-Descriptor',
     url='https://github.com/ecrl/padelpy',
     author='Travis Kessler',