fix viz

datamol-io · Dec 7, 2023 · fafcb89 · fafcb89
1 parent e1e2cbd
commit fafcb89
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Showing 2 changed files with 6 additions and 4 deletions.
diff --git a/safe/sample.py b/safe/sample.py
@@ -96,7 +96,7 @@ def linker_generation(
         n_samples_per_trial: int = 10,
         n_trials: Optional[int] = 1,
         sanitize: bool = False,
-        do_not_fragment_further: Optional[bool] = False,
+        do_not_fragment_further: Optional[bool] = True,
         random_seed: Optional[int] = None,
         model_only: Optional[bool] = False,
         **kwargs,
@@ -142,7 +142,7 @@ def scaffold_morphing(
         n_samples_per_trial: int = 10,
         n_trials: Optional[int] = 1,
         sanitize: bool = False,
-        do_not_fragment_further: Optional[bool] = False,
+        do_not_fragment_further: Optional[bool] = True,
         random_seed: Optional[int] = None,
         **kwargs,
     ):

diff --git a/safe/viz.py b/safe/viz.py
@@ -53,13 +53,15 @@ def to_image(
             sf.decode(x, as_mol=False, remove_dummies=False, ignore_errors=False)
             for x in safe_str.split(".")
         ]
-    else:
+    elif fragments and len(fragments) > 0:
         parsed_fragments = []
         for fg in fragments:
             if isinstance(fg, str) and dm.to_mol(fg) is None:
                 fg = sf.decode(fg, as_mol=False, remove_dummies=False, ignore_errors=False)
-        parsed_fragments.append(fg)
+            parsed_fragments.append(fg)
         fragments = parsed_fragments
+    else:
+        fragments = []
     mol = dm.to_mol(safe_str, remove_hs=False)
     cm = plt.get_cmap("gist_rainbow")
     current_colors = [cm(1.0 * i / len(fragments)) for i in range(len(fragments))]