rename function

README.md

@@ -21,7 +21,7 @@ from fgutils.utils import mol_to_graph
 
 smiles = "O=C(C)Oc1ccccc1C(=O)O" # acetylsalicylic acid
 mol_graph = mol_to_graph(rdmolfiles.MolFromSmiles(smiles))
-index_map, groups = fgutils.get_functional_groups_raw(mol_graph)
+index_map, groups = fgutils.get_functional_groups(mol_graph)
 print(index_map, groups)
 ```
 

fgutils/__init__.py

@@ -1 +1 @@
-from .query import get_functional_groups_raw
+from .query import get_functional_groups

fgutils/query.py

@@ -36,7 +36,7 @@ def is_functional_group(graph, index: int, config: FGConfig):
     return is_fg, sorted(fg_indices)
 
 
-def get_functional_groups_raw(graph) -> tuple[dict, list[str]]:
+def get_functional_groups(graph) -> tuple[dict, list[str]]:
     def _query(nodes: list[FGTreeNode], graph, idx, checked_groups=[]):
         fg_groups = []
         fg_indices = []

test/test_query.py

@@ -2,7 +2,7 @@
 import collections
 import rdkit.Chem.rdmolfiles as rdmolfiles
 
-from fgutils.query import get_functional_groups_raw, is_functional_group
+from fgutils.query import get_functional_groups, is_functional_group
 from fgutils.parse import parse
 from fgutils.fgconfig import get_FG_by_name
 from fgutils.utils import mol_to_graph
@@ -60,7 +60,7 @@ def _assert_not_fg(raw_result, fg_name, indices):
 
 def test_get_functional_groups_raw():
     mol = parse("C=O")
-    r = get_functional_groups_raw(mol)
+    r = get_functional_groups(mol)
     _assert_fg(r, "carbonyl", [0, 1])
     _assert_fg(r, "ketone", [0, 1])
     _assert_fg(r, "aldehyde", [0, 1])
@@ -109,6 +109,6 @@ def test_get_functional_group(name, smiles, anchor, exp_indices):
 def test_functional_group_on_compound(smiles, functional_groups, exp_indices):
     assert len(functional_groups) == len(exp_indices)
     mol = mol_to_graph(rdmolfiles.MolFromSmiles(smiles))
-    r = get_functional_groups_raw(mol)
+    r = get_functional_groups(mol)
     for fg, indices in zip(functional_groups, exp_indices):
         _assert_fg(r, fg, indices)