reactionSmarts

2026-09-02 21:30:53 +02:00
parent b54c8eaab6
commit 887de03a19
1 changed files with 12 additions and 1 deletions
@@ -623,6 +623,10 @@ class PackageManager(object):
    def grant_write(caller: User, package: Package, grantee: Union[User, Group]):
        PackageManager.update_permissions(caller, package, grantee, Permission.WRITE[0])

+    @staticmethod
+    def grant_owner(caller: User, package: Package, grantee: Union[User, Group]):
+        PackageManager.update_permissions(caller, package, grantee, Permission.ALL[0])
+
    @staticmethod
    @transaction.atomic
    def import_legacy_package(
@@ -821,7 +825,14 @@ class PackageManager(object):
            r.name = rule["name"]
            r.description = rule["description"]
            r.aliases = rule.get("aliases", [])
+
+            if rule.get("smirks") is not None:
                r.smirks = rule["smirks"]
+            elif rule.get("reactionSmarts") is not None:
+                r.smirks = rule["reactionSmarts"]
+            else:
+                raise ValueError("No SMIRKS or reactionSmarts found for rule {}".format(rule["id"]))
+
            r.reactant_filter_smarts = rule.get("reactantFilterSmarts", None)
            r.product_filter_smarts = rule.get("productFilterSmarts", None)
            r.save()