Merge pull request #291 from stefdoerr/integer_resnames

Fix bug and add support for integer resnames which exist in PDB
Electrostatics · Jan 17, 2022 · 9189181 · 9189181
2 parents 470045c + af9686f
commit 9189181
Showing 1 changed file with 8 additions and 5 deletions.
diff --git a/pdb2pqr/definitions.py b/pdb2pqr/definitions.py
@@ -101,11 +101,14 @@ def characters(self, text):
         if text.isspace():
             return
         _LOGGER.debug(f"Got text for <{self.curelement}>: {text}")
-        # If this is a float, make it so
-        try:
-            value = float(str(text))
-        except ValueError:
-            value = str(text)
+
+        # If this is a float, make it so. Except for residue names which should stay string
+        value = str(text)
+        if self.curelement != "name":
+            try:
+                value = float(value)
+            except ValueError:
+                pass
 
         # Special cases - lists and dictionaries
         if self.curelement == "bond":