-
Notifications
You must be signed in to change notification settings - Fork 35
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
- Loading branch information
Showing
5 changed files
with
9 additions
and
10 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,3 +1,3 @@ | ||
from padelpy.wrapper import padeldescriptor | ||
from padelpy.functions import from_mdl, from_smiles | ||
__version__ = '0.1.9' | ||
__version__ = '0.1.10' |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
|
@@ -2,8 +2,8 @@ | |
# -*- coding: utf-8 -*- | ||
# | ||
# padelpy/functions.py | ||
# v.0.1.9 | ||
# Developed in 2019 by Travis Kessler <[email protected]> | ||
# v.0.1.10 | ||
# Developed in 2021 by Travis Kessler <[email protected]> | ||
# | ||
# Contains various functions commonly used with PaDEL-Descriptor | ||
# | ||
|
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
|
@@ -2,8 +2,8 @@ | |
# -*- coding: utf-8 -*- | ||
# | ||
# padelpy/wrapper.py | ||
# v.0.1.9 | ||
# Developed in 2019 by Travis Kessler <[email protected]> | ||
# v.0.1.10 | ||
# Developed in 2021 by Travis Kessler <[email protected]> | ||
# | ||
# Contains the `padeldescriptor` function, a wrapper for PaDEL-Descriptor | ||
# | ||
|
@@ -58,8 +58,7 @@ def padeldescriptor(maxruntime: int = -1, waitingjobs: int = -1, | |
tautomerlist: str = None, | ||
usefilenameasmolname: bool = False, | ||
sp_timeout: int = None, | ||
headless: bool = True, | ||
) -> None: | ||
headless: bool = True) -> None: | ||
''' padeldescriptor: complete wrapper for PaDEL-Descriptor descriptor/ | ||
fingerprint generation software | ||
|
@@ -96,7 +95,7 @@ def padeldescriptor(maxruntime: int = -1, waitingjobs: int = -1, | |
tautomerlist (str): path to SMIRKS tautomers file (optional) | ||
usefilenameasmolname (bool): if `True`, uses filename (minus the | ||
extension) as the molecule name | ||
headless (bool): if `True`, Prevents Padel-splash image from loading. | ||
headless (bool): if `True`, prevents Padel-splash image from loading. | ||
Returns: | ||
None | ||
|
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters