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]))