improve tests

.github/unittest/install_dependencies.sh

@@ -5,7 +5,7 @@ python -m pip install --upgrade pip
 python -m pip install flake8 pytest pytest-cov hydra-core tqdm
 python -m pip install torch torchvision
 python -m pip install transformers promptsmiles torchrl rdkit==2023.3.3 MolScore # causal-conv1d>=1.4.0 mamba-ssm==1.2.2
-python -m pip install deepsmiles selfies smi2sdf smi2svg # atomInSmiles safe
+python -m pip install deepsmiles selfies smi2sdf smi2svg atomInSmiles safe-mol
 python -m pip install molbloom
 
 # Verify installations

.github/unittest/install_dependencies_nightly.sh

@@ -5,7 +5,7 @@ python -m pip install --upgrade pip
 python -m pip install flake8 pytest pytest-cov hydra-core tqdm
 python -m pip install torch torchvision
 python -m pip install transformers promptsmiles torchrl rdkit==2023.3.3 MolScore # causal-conv1d>=1.4.0 mamba-ssm==1.2.2
-python -m pip install deepsmiles selfies smi2sdf smi2svg # atomInSmiles safe
+python -m pip install deepsmiles selfies smi2sdf smi2svg atomInSmiles safe-mol
 python -m pip install molbloom
 
 # Verify installations

tests/test_tokenizers.py

@@ -1,7 +1,7 @@
-import pytest
 import warnings
 from functools import partial
-from rdkit.Chem import AllChem as Chem
+
+import pytest
 
 from acegen.vocabulary.tokenizers import (
     AISTokenizer,
@@ -13,6 +13,7 @@
     SMILESTokenizerGuacaMol,
     SmiZipTokenizer,
 )
+from rdkit.Chem import AllChem as Chem
 
 try:
     import deepsmiles
@@ -376,4 +377,6 @@ def test_smiles_based_tokenizers(tokenizer, available, error):
         eq, err = smiles_eq(decoded_smiles, smiles)
         assert eq, err
         if decoded_smiles != smiles:
-            warnings.warn(f"{tokenizer.__name__} behaviour: {smiles} -> {decoded_smiles}")
+            warnings.warn(
+                f"{tokenizer.__name__} behaviour: {smiles} -> {decoded_smiles}"
+            )