Add legacy sanity check

posebusters/modules/sanity.py

@@ -67,3 +67,18 @@ def check_all_atoms_connected(mol_pred: Mol):
     details = {"number_fragments": num_frags}
 
     return {"results": results, "details": details}
+
+
+def check_chemistry(mol_pred: Mol):
+    """Check sanity using RDKit and connectedness.
+
+    Notes:
+    - Only for backward compatibility. Use `check_chemistry_using_rdkit` and `check_all_atoms_connected` separately.
+    """
+
+    rdkit_sanity = check_chemistry_using_rdkit(mol_pred)
+    connectedness = check_all_atoms_connected(mol_pred)
+    return {
+        "results": rdkit_sanity["results"] | connectedness["results"],
+        "details": rdkit_sanity["details"] | connectedness["details"],
+    }

posebusters/posebusters.py

@@ -20,7 +20,12 @@
 from .modules.intermolecular_distance import check_intermolecular_distance
 from .modules.loading import check_loading
 from .modules.rmsd import check_rmsd
-from .modules.sanity import check_all_atoms_connected, check_chemistry_using_inchi, check_chemistry_using_rdkit
+from .modules.sanity import (
+    check_all_atoms_connected,
+    check_chemistry,
+    check_chemistry_using_inchi,
+    check_chemistry_using_rdkit,
+)
 from .modules.sucos import check_sucos
 from .modules.volume_overlap import check_volume_overlap
 from .tools.loading import safe_load_mol, safe_supply_mols
@@ -30,7 +35,7 @@
 
 module_dict: dict[str, Callable] = {
     "loading": check_loading,
-    "sanity": check_chemistry_using_rdkit,  # for backwards compatibility
+    "sanity": check_chemistry,  # for backwards compatibility
     "rdkit_sanity": check_chemistry_using_rdkit,
     "inchi_convertible": check_chemistry_using_inchi,
     "atoms_connected": check_all_atoms_connected,