diff --git a/padelpy/functions.py b/padelpy/functions.py index 65dcca4..c7f43dc 100644 --- a/padelpy/functions.py +++ b/padelpy/functions.py @@ -2,7 +2,7 @@ # -*- coding: utf-8 -*- # # padelpy/functions.py -# v.0.1.0 +# v.0.1.1 # Developed in 2019 by Travis Kessler # # Contains various functions commonly used with PaDEL-Descriptor @@ -51,7 +51,8 @@ def from_smiles(smiles: str, output_csv: str=None, descriptors: bool=True, retain3d=True, d_2d=descriptors, d_3d=descriptors, - fingerprints=fingerprints + fingerprints=fingerprints, + maxruntime=10000 ) with open(output_csv, 'r', encoding='utf-8') as desc_file: @@ -104,7 +105,8 @@ def from_mdl(mdl_file: str, output_csv: str=None, descriptors: bool=True, retainorder=True, d_2d=descriptors, d_3d=descriptors, - fingerprints=fingerprints + fingerprints=fingerprints, + maxruntime=10000 ) with open(output_csv, 'r', encoding='utf-8') as desc_file: