Updating BBOMol so that a dictionary that maps a shingle SMILES with …

…an identifier used as index in the output representation can be given for the shingles descriptor.
jules-leguy · Dec 21, 2021 · 8c76700 · 8c76700
1 parent 6a907c6
commit 8c76700
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/bbomol/__init__.py b/bbomol/__init__.py
@@ -225,7 +225,8 @@ def _parse_descriptor(surrogate_explicit_parameters, parallelization_explicit_pa
 
         desc = ShinglesVectDesc(lvl=surrogate_explicit_parameters["descriptor"]["lvl"],
                                 vect_size=surrogate_explicit_parameters["descriptor"]["vect_size"],
-                                count=surrogate_explicit_parameters["descriptor"]["count"])
+                                count=surrogate_explicit_parameters["descriptor"]["count"],
+                                external_desc_id_dict=surrogate_explicit_parameters["descriptor"]["external_dict"])
 
     elif surrogate_explicit_parameters["descriptor"]["type"] == "SOAP":