smiles_to_descriptors now accepts a list of smiles strings

alvadescpy/__init__.py

@@ -1,4 +1,4 @@
 from alvadescpy.wrapper import alvadesc
 from alvadescpy.functions import smiles_to_descriptors
 from alvadescpy.wrapper import CONFIG
-__version__ = '0.1.1'
+__version__ = '0.1.2'

alvadescpy/functions.py

@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 #
 # alvadescpy/functions.py
-# v.0.1.1
+# v.0.1.2
 # Developed in 2019 by Travis Kessler <[email protected]>
 #
 # contains functions for common alvaDesc tasks
@@ -25,7 +25,7 @@ def smiles_to_descriptors(smiles: str, descriptors: _DESC='ALL',
  molecule (represented by its SMILES string)
 
  Args:
- smiles (str): SMILES string for a given molecule
+ smiles (str, list): SMILES string for a given molecule
  descriptors (str, list): `ALL` for all descriptors, or list containing
  individual descriptors (str's)
  labels (bool): if `True`, labels are included in return value (dict);
@@ -36,4 +36,7 @@ def smiles_to_descriptors(smiles: str, descriptors: _DESC='ALL',
  else a dict
  '''
 
+ if type(smiles) == list:
+ return [alvadesc(ismiles=smi, descriptors=descriptors, labels=labels)[0]
+ for smi in smiles]
  return alvadesc(ismiles=smiles, descriptors=descriptors, labels=labels)[0]

alvadescpy/wrapper.py

@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 #
 # alvadescpy/wrapper.py
-# v.0.1.1
+# v.0.1.2
 # Developed in 2019 by Travis Kessler <[email protected]>
 #
 # contains `alvadesc` function, a wrapper for alvaDesc software

setup.py

@@ -2,7 +2,7 @@
 
 setup(
  name='alvadescpy',
- version='0.1.1',
+ version='0.1.2',
  description='Python wrapper for alvaDesc software',
  url='http://github.com/tjkessler/ecnet',
  author='Travis Kessler',

tests/test.py

@@ -4,3 +4,6 @@
 if __name__ == '__main__':
 
  print(smiles_to_descriptors('CCCOC', descriptors=['MW', 'AMW'], labels=True))
+ res = smiles_to_descriptors(['CCCC', 'CCOCC', 'CCCCC'], descriptors='ALL', labels=True)
+ print(len(res))
+ print(len(res[0]))