Merge pull request #16 from jcorreia11/develop

[UPDATE] readme

README.md

@@ -34,6 +34,34 @@ enumerator = SmilesRandomizer(smiles=smiles,
 enumerated_smiles = enumerator.enumerate(n_max=10)
 ```
 
+### Randomized SELFIES Augmentation
+
+It's very simple to perform SELFIES augmentation using the SMILESAugmentation tool.
+
+You only need to provide the SELFIES strings and the maximum number of SELFIES that you want to generate (only 1 by 
+default). 
+
+In the end you will get a list of lists with the enumerated SELFIES for each one of the SELFIES you provide.
+
+```python
+from smiles_augmentation.selfies_enumerators import SelfiesRandomizer
+
+# Get you SELFIES data
+selfies = ['[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][F]',
+           '[C][=C][C][=C][C][=C][Ring1][=Branch1]',
+           '[C][C][=Branch1][C][=O][O]']
+
+# Create a SELFIES randomizer object with the desired parameters (only your SELFIES data is required)
+enumerator = SelfiesRandomizer(selfies=selfies,
+                               remove_duplicates=True, 
+                               seed=123, 
+                               n_jobs=1, 
+                               verbose=0)
+
+# Call the enumerate method with the maximum number of SELFIES you want to generate
+enumerated_selfies = enumerator.enumerate(n_max=10)
+```
+
 ### Randomized Reaction SMILES Augmentation
 
 It's also very simple to perform reaction SMILES augmentation using the SMILESAugmentation tool.

examples/README.md

@@ -1,7 +1,7 @@
 # SMILESAugmentation Examples:
 
-This folder contains examples on how SMILESAugmentation can be used to perform data augmentation for SMILES and
-reaction SMILES.
+This folder contains examples on how SMILESAugmentation can be used to perform data augmentation for SMILES, SELFIES 
+and reaction SMILES.
 
 ## Jupyter Notebooks
 
@@ -25,3 +25,8 @@ reaction SMILES.
 
     Quick example on how to use SMILESAugmentation for reaction SMILES data augmentation using reactants 
     and products permutations.
+
+
+- [SELFIES Randomizer](selfies_augmentation_example.ipynb):
+
+    Quick example on how to use SMILESAugmentation for compound SELFIES data augmentation.