Merge pull request #50 from volkamerlab/smiles-fix

Smiles fix
volkamerlab · Sep 30, 2021 · da819cd · da819cd
2 parents 8857185 + 188ada4
commit da819cd
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Showing 3 changed files with 2 additions and 3 deletions.
diff --git a/maxsmi/tests/test_utils_encoding.py b/maxsmi/tests/test_utils_encoding.py
@@ -39,7 +39,7 @@ def test_get_max_length(list_, solution):
     [
         (["Cl"], ["L"]),
         (["CBrCC", "C@@C", "CCC"], ["CRCC", "C$C", "CCC"]),
-        (["[Se]\\C", "se", "seZn"], ["[E]\\C", "e", "eZ"]),
+        (["[Se]\\C", "SiZn"], ["[E]\\C", "TZ"]),
         (["Si"], ["T"]),
     ],
 )

diff --git a/maxsmi/utils_encoding.py b/maxsmi/utils_encoding.py
@@ -44,7 +44,6 @@ def char_replacement(list_smiles):
         smile.replace("Cl", "L")
         .replace("Br", "R")
         .replace("Se", "E")
-        .replace("se", "e")
         .replace("Zn", "Z")
         .replace("Si", "T")
         .replace("@@", "$")

diff --git a/maxsmi/utils_smiles.py b/maxsmi/utils_smiles.py
@@ -353,7 +353,7 @@ def smiles_from_folder_name(url_encoded_smiles):
     # aromatic atoms
     "b",  # boron
     "c",  # carbon
-    "e",  # remplacement for se
+    "e",  # use case
     "i",  # iodine
     "n",  # nitrogen
     "o",  # oxygen