New: Function for getting ChI from AMChI

automol/amchi/__init__.py

@@ -89,6 +89,7 @@
 from ._conv import chemkin_name
 from ._conv import connectivity_digest
 from ._conv import stereo_digest
+from ._conv import chi_
 from ._conv import smiles
 from ._conv import graph
 from ._conv import geometry
@@ -198,6 +199,7 @@
     'chemkin_name',
     'connectivity_digest',
     'stereo_digest',
+    'chi_',
     'smiles',
     'graph',
     'geometry',

automol/amchi/_conv.py

@@ -149,6 +149,19 @@ def stereo_digest(chi: str, racem: bool = False, max_len: int | None = None) ->
     return ste_str
 
 
+def chi_(chi: str) -> str:
+    """Convert AMChI string to InChI, if appropriate.
+
+    :param chi: AMChI string
+    :return: An InChI or AMChI string encoding the same species
+    """
+    gra = graph(chi, local_stereo=True)
+    ich = graph_.inchi(gra, stereo=True, local_stereo=True)
+    if not graph_.inchi_is_bad(gra, ich):
+        return ich
+    return chi
+
+
 def smiles(chi, res_stereo=True):
     """Convert a ChI string into a SMILES string.
 

automol/graph/_2conv.py

@@ -188,7 +188,7 @@ def _clean_and_validate_connected_geometry(
     return geo if matches or not check else None
 
 
-def inchi(gra, stereo=True):
+def inchi(gra, stereo: bool=True, local_stereo: bool=False):
     """Generate an InChI string from a molecular graph.
 
     :param gra: molecular graph
@@ -197,7 +197,7 @@ def inchi(gra, stereo=True):
     :type stereo: bool
     :rtype: str
     """
-    smi = smiles(gra, stereo=stereo, res_stereo=False)
+    smi = smiles(gra, stereo=stereo, res_stereo=False, local_stereo=local_stereo)
     rdm = rdkit_.from_smiles(smi)
     ich = rdkit_.to_inchi(rdm)
     return ich