Implement compound naming

Author: basiekjusz

m1wrapper/m1wrapper.py

@@ -1,4 +1,4 @@
-import requests
+import requests, copy
 from urllib.parse import urljoin
 from typing import List, Dict
 from enum import Enum, IntEnum
@@ -82,6 +82,39 @@ def run_batch_search(
                 name=name
             )
 
+    def run_batch_search_with_metadata(
+            self,
+            targets_with_metadata: List[Dict[str, str]],
+            parameters: Dict = None,
+            detail_level = DetailLevel.SCORE,
+            priority = Priority.NORMAL,
+            invalid_target_strategy = InvalidTargetStrategy.REJECT ,
+            starting_materials: List[str] = None,
+            name = None
+    ) -> BatchSearch:
+        targets = []
+        targets_with_metadata_copy = copy.deepcopy(targets_with_metadata)
+        metadata = {}
+        for index, item in enumerate(targets_with_metadata_copy):
+            target = item.pop('smiles', None)
+            targets.append(target)
+
+            if item:
+                metadata[str(index)] = item
+
+        return BatchSearch(
+                self.api_base_url,
+                self.request_headers,
+                targets=targets,
+                parameters=parameters,
+                detail_level=detail_level,
+                priority=int(priority),
+                invalid_target_strategy=invalid_target_strategy,
+                starting_materials=starting_materials,
+                name=name,
+                metadata=metadata
+            )
+
     def get_batch_search(self, search_id: str) -> BatchSearch:
         search = BatchSearch.from_id(
                 self.api_base_url,

m1wrapper/search.py

@@ -36,7 +36,8 @@ def __init__(
         priority=None,
         invalid_target_strategy=None,
         starting_materials=None,
-        name=None
+        name=None,
+        metadata=None,
     ):
         self.search_id = search_id
         self.base_url = base_url
@@ -50,11 +51,12 @@ def __init__(
                     priority=priority,
                     invalid_target_strategy=invalid_target_strategy,
                     starting_materials=starting_materials,
-                    name=name
+                    name=name,
+                    metadata=metadata
             )
             self.search_id = new_search['id']
 
-    def __prepare_payload(self, targets, parameters, detail_level, priority, invalid_target_strategy, starting_materials, name ) -> dict:
+    def __prepare_payload(self, targets, parameters, detail_level, priority, invalid_target_strategy, starting_materials, name, metadata) -> dict:
         payload = {
             'targets': targets,
             'parameters': parameters or {},
@@ -66,6 +68,8 @@ def __prepare_payload(self, targets, parameters, detail_level, priority, invalid
             payload["starting_materials"] = starting_materials
         if name is not None:
             payload["name"] = name
+        if metadata is not None:
+            payload['metadata'] = metadata
 
         return payload
 
@@ -83,8 +87,8 @@ def __prepare_http(self):
         http.mount("http://", adapter)
         return http
 
-    def __run(self, targets, parameters, detail_level, priority, invalid_target_strategy, starting_materials, name):
-        payload = self.__prepare_payload(targets, parameters, detail_level, priority, invalid_target_strategy, starting_materials, name)
+    def __run(self, targets, parameters, detail_level, priority, invalid_target_strategy, starting_materials, name, metadata):
+        payload = self.__prepare_payload(targets, parameters, detail_level, priority, invalid_target_strategy, starting_materials, name, metadata)
         response = self.http.post(
             urljoin(self.base_url, api_search_endpoint),
             data=json.dumps(payload),