Merge pull request #15 from wsprague-nu/dev

Dev

doranet/filters.py

@@ -132,9 +132,7 @@ def __call__(
         op: typing.Optional[interfaces.DataPacket[interfaces.OpDatBase]],
         arg_num: typing.Optional[int],
     ) -> bool:
-        if mol.meta is None or self.key not in mol.meta:
-            return False
-        return True
+        return not (mol.meta is None or self.key not in mol.meta)
 
     @property
     def meta_required(self) -> interfaces.MetaKeyPacket:
@@ -225,9 +223,7 @@ class CoreactantFilter(interfaces.RecipeFilter):
     coreactants: collections.abc.Container[interfaces.MolIndex]
 
     def __call__(self, recipe: interfaces.RecipeExplicit) -> bool:
-        if all(mol.i in self.coreactants for mol in recipe.reactants):
-            return False
-        return True
+        return not all(mol.i in self.coreactants for mol in recipe.reactants)
 
     @property
     def meta_required(self) -> interfaces.MetaKeyPacket:
@@ -243,14 +239,12 @@ class GenerationFilter(metadata.ReactionFilterBase):
     gen_key: collections.abc.Hashable
 
     def __call__(self, recipe: interfaces.ReactionExplicit) -> bool:
-        if all(
+        return all(
             mol.meta is not None
             and self.gen_key in mol.meta
             and mol.meta[self.gen_key] + 1 < self.max_gens
             for mol in recipe.reactants
-        ):
-            return True
-        return False
+        )
 
     @property
     def meta_required(self) -> interfaces.MetaKeyPacket:
@@ -291,9 +285,7 @@ def __call__(self, recipe: interfaces.ReactionExplicit):
 def ReplaceNewValue(
     key: collections.abc.Hashable, old_value: typing.Any, new_value: typing.Any
 ) -> bool:
-    if old_value != new_value:
-        return True
-    return False
+    return old_value != new_value
 
 
 class ReplaceBlacklist:

doranet/interfaces.py

@@ -1001,13 +1001,11 @@ def __eq__(self, other: object) -> bool:
             If other is a Recipe, return equality of attributes between it and
             self.  If other is not a Recipe, return False.
         """
-        if (
+        return (
             isinstance(other, Recipe)
             and self.operator == other.operator
             and self.reactants == other.reactants
-        ):
-            return True
-        return False
+        )
 
     def __lt__(self, other: "Recipe") -> bool:
         """

doranet/modules/enzymatic/generate_network.py

@@ -352,9 +352,7 @@ def __call__(self, recipe: interfaces.ReactionExplicit) -> bool:
             return True
         if dH == float("nan"):
             return False
-        if dH < self.max_dH:
-            return True
-        return False
+        return dH < self.max_dH
 
     @property
     def meta_required(self) -> interfaces.MetaKeyPacket:

doranet/modules/post_processing/post_processing.py

@@ -1154,9 +1154,7 @@ def __call__(self, recipe: interfaces.ReactionExplicit) -> bool:
             return True
         if dH == float("nan"):
             return False
-        if dH < self.max_dH:
-            return True
-        return False
+        return dH < self.max_dH
 
     @property
     def meta_required(self) -> interfaces.MetaKeyPacket:
@@ -2082,7 +2080,7 @@ def SMILES_rm_keku(
     weight.append(weights["salt_score"])
     weight.append(weights["in_reaxys"])
     weight.append(weights["coolness"])
-    #
+
     final_score = list()
 
     for i in range(len(data)):
@@ -2424,7 +2422,7 @@ def SMILES_rm_keku(
         if "2-step" in name_list[idx] or "&" in name_list[idx]:
             dH_list[idx] = dH_list[idx] + " ×2"
 
-    for idx, _i in enumerate(name_list):  # add dH to name
+    for idx in range(len(name_list)):  # add dH to name
         if name_list[idx].replace("\n", " ") in salt_name_set:
             name_list[idx] = name_list[idx] + "(salt)"
         name_list[idx] = name_list[idx] + "\n" + dH_list[idx]

doranet/modules/synthetic/generate_network.py

@@ -105,9 +105,7 @@ def __call__(self, recipe: interfaces.ReactionExplicit) -> bool:
             return True
         if dH == float("nan"):
             return False
-        if dH < self.max_dH:
-            return True
-        return False
+        return dH < self.max_dH
 
     @property
     def meta_required(self) -> interfaces.MetaKeyPacket:
@@ -298,9 +296,7 @@ def __call__(self, recipe: interfaces.RecipeExplicit) -> bool:
         for mol in recipe.reactants:
             if mol.i not in self.coreactants:
                 reactant_set.add(mol.i)
-        if len(set(reactant_set)) != 1:
-            return False
-        return True
+        return len(set(reactant_set)) == 1
 
     @property
     def meta_required(self) -> interfaces.MetaKeyPacket:

doranet/strategies.py

@@ -797,13 +797,11 @@ def __lt__(self, other: "RecipePriorityItem") -> bool:
         return self.rank < other.rank
 
     def __eq__(self, other: object) -> bool:
-        if (
+        return (
             isinstance(other, RecipePriorityItem)
             and self.rank == other.rank
             and self.recipe == other.recipe
-        ):
-            return True
-        return False
+        )
 
 
 def execute_recipe_ranking(
@@ -1121,7 +1119,7 @@ def expand(
             mc_update = metadata.MetaUpdateResolver({}, {}, {})
 
         if heap_size is not None and beam_size is not None:
-            ValueError(
+            raise ValueError(
                 f"""Heap size ({heap_size}) must be greater than beam size
                     ({beam_size})"""
             )

pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "hatchling.build"
 
 [project]
 name = 'doranet'
-version = '0.5.3a5'
+version = '0.5.3a7'
 authors = [
     { name='William Sprague', email='[email protected]' },
     { name='Quan Zhang', email='[email protected]' },