Merge pull request #110 from vandrw/master

fix #104 Add check for dot symbol and warn user

selfies/utils/encoding_utils.py

@@ -47,9 +47,18 @@ def selfies_to_encoding(
  selfies += "[nop]" * (pad_to_len - len_selfies(selfies))
 
  # integer encode
- char_list = split_selfies(selfies)
- integer_encoded = [vocab_stoi[char] for char in char_list]
-
+ integer_encoded = []
+ for char in split_selfies(selfies):
+ if (char == ".") and ("." not in vocab_stoi):
+ raise KeyError(
+ "The SELFIES string contains two unconnected molecules "
+ "(given by the '.' character), but vocab_stoi does not "
+ "contain the '.' key. Please add it to the vocabulary "
+ "or separate the molecules."
+ )
+
+ integer_encoded.append(vocab_stoi[char])
+
  if enc_type == "label":
  return integer_encoded