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Added maxruntime to from_smiles and from_mdl functions
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Kessler authored and Kessler committed Jun 7, 2019
1 parent 7003053 commit 2d4366e
Showing 1 changed file with 5 additions and 3 deletions.
8 changes: 5 additions & 3 deletions padelpy/functions.py
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@
# -*- coding: utf-8 -*-
#
# padelpy/functions.py
# v.0.1.0
# v.0.1.1
# Developed in 2019 by Travis Kessler <[email protected]>
#
# Contains various functions commonly used with PaDEL-Descriptor
Expand Down Expand Up @@ -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:
Expand Down Expand Up @@ -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:
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