From cff655f2784f91ed02b6e9d584efba967923c15a Mon Sep 17 00:00:00 2001 From: Travis Kessler Date: Mon, 10 Jun 2019 16:10:13 -0400 Subject: [PATCH 1/2] Upon successful conversion, break attempt loop --- padelpy/functions.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/padelpy/functions.py b/padelpy/functions.py index b750dae..c02c6bb 100644 --- a/padelpy/functions.py +++ b/padelpy/functions.py @@ -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: From 7417b8512a4614e322840983b09e21ff45f32225 Mon Sep 17 00:00:00 2001 From: Travis Kessler Date: Mon, 10 Jun 2019 16:14:39 -0400 Subject: [PATCH 2/2] Version bump: 0.1.4 -> 0.1.5 --- padelpy/__init__.py | 2 +- padelpy/functions.py | 2 +- padelpy/wrapper.py | 2 +- setup.py | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/padelpy/__init__.py b/padelpy/__init__.py index b6bb4c6..84c0e68 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__ = '0.1.4' +__version__ = '0.1.5' diff --git a/padelpy/functions.py b/padelpy/functions.py index c02c6bb..743122b 100644 --- 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 # # Contains various functions commonly used with PaDEL-Descriptor diff --git a/padelpy/wrapper.py b/padelpy/wrapper.py index e1bcfda..606b517 100644 --- 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 # # Contains the `padeldescriptor` function, a wrapper for PaDEL-Descriptor diff --git a/setup.py b/setup.py index b03e4af..3546564 100644 --- 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',