Merge pull request #55 from ecrl/update-alvadesc-utils

Update alvadesc utils

ecnet/datasets/utils.py

@@ -42,7 +42,7 @@ def _qspr_from_alvadesc(smiles: List[str]) -> Tuple[List[List[float]], List[str]
     keys = list(desc[0].keys())
     for idx, d in enumerate(desc):
         for k in keys:
-            if d[k] == 'na':
+            if d[k] == 'na' or d[k] == r'na\r':
                 desc[idx][k] = 0.0
     desc = [[float(d[k]) for k in keys] for d in desc]
     return (desc, keys)
@@ -66,7 +66,7 @@ def _qspr_from_alvadesc_smifile(smiles_fn: str) -> Tuple[List[List[float]], List
     keys = list(desc[0].keys())
     for idx, d in enumerate(desc):
         for k in keys:
-            if d[k] == 'na':
+            if d[k] == 'na' or d[k] == r'na\r':
                 desc[idx][k] = 0.0
     desc = [[float(d[k]) for k in keys] for d in desc]
     return (desc, keys)

pyproject.toml

@@ -18,7 +18,7 @@ filterwarnings = [
 
 [project]
 name = "ecnet"
-version = "4.1.3"
+version = "4.1.4"
 authors = [
     { name="Travis Kessler", email="[email protected]" },
 ]