Add name parameter to batch search (#7)

* Add name to batch search

* Add name to batch search only if name is not None

* Update docs

Co-authored-by: Tomasz Dybowski <t.dybowski@molecule.one>
Co-authored-by: Szymon Piłkowski <s.pilkowski@molecule.one>

Author: 3 people

README.md

@@ -36,6 +36,7 @@ search = m1wrapper.run_batch_search(
 - *priority* (optional): [priority of the batch request](#batch-scoring-priorities)
 - *invalid_target_strategy* (optional): if set to `InvalidTargetStrategy.PASS`, targets that cannot be canonized by our SMILES parser won't cause the whole batch request to be rejected. Defaults to `InvalidTargetStrategy.REJECT`.
 - *starting_materials* (optional): list of available compounds in SMILES format
+- *name* (optional): name of your batch request
 
 ### Batch scoring detail level
 Detail level determines how much information about each target synthesis you'll get. We define it as a `DetailLevel` enum with two variants:

examples/example.py

@@ -1,4 +1,4 @@
-from m1wrapper import MoleculeOneWrapper, Priority, DetailLevel
+from m1wrapper import MoleculeOneWrapper, Priority, DetailLevel, InvalidTargetStrategy
 
 if __name__ == '__main__':
     # get your token at https://app.molecule.one/dashboard/user/api-tokens
@@ -14,7 +14,10 @@
             'cc', 'O=C(Nc1cc(Nc2nc(-c3cnccc3)ccn2)c(cc1)C)c3ccc(cc3)CN3CCN(CC3)C'],
         parameters={'model': 'gat'},
         detail_level=DetailLevel.SCORE,
-        priority=Priority.LOW
+        priority=Priority.LOW,
+        invalid_target_strategy=InvalidTargetStrategy.REJECT,
+        starting_materials=None,
+        name='API EXAMPLE'
     )
     print('created search:', search.search_id)
 

m1wrapper/m1wrapper.py

@@ -50,7 +50,7 @@ def __prepare_request_headers(self) -> dict:
             'User-Agent': f'api-wrapper-python/{wrapper_version}',
             'Authorization': f'ApiToken-{api_token_version} {self.api_token}'
         }
-    
+
     def list_batch_searches(self):
         response = requests.get(
             urljoin(self.api_base_url, api_search_endpoint),
@@ -68,6 +68,7 @@ def run_batch_search(
             priority = Priority.NORMAL,
             invalid_target_strategy = InvalidTargetStrategy.REJECT ,
             starting_materials: List[str] = None,
+            name = None
     ) -> BatchSearch:
         return BatchSearch(
                 self.api_base_url,
@@ -77,7 +78,8 @@ def run_batch_search(
                 detail_level=detail_level,
                 priority=int(priority),
                 invalid_target_strategy=invalid_target_strategy,
-                starting_materials=starting_materials
+                starting_materials=starting_materials,
+                name=name
             )
 
     def get_batch_search(self, search_id: str) -> BatchSearch:

m1wrapper/search.py

@@ -36,6 +36,7 @@ def __init__(
         priority=None,
         invalid_target_strategy=None,
         starting_materials=None,
+        name=None
     ):
         self.search_id = search_id
         self.base_url = base_url
@@ -48,11 +49,12 @@ def __init__(
                     detail_level=detail_level,
                     priority=priority,
                     invalid_target_strategy=invalid_target_strategy,
-                    starting_materials=starting_materials
+                    starting_materials=starting_materials,
+                    name=name
             )
             self.search_id = new_search['id']
 
-    def __prepare_payload(self, targets, parameters, detail_level, priority, invalid_target_strategy, starting_materials ) -> dict:
+    def __prepare_payload(self, targets, parameters, detail_level, priority, invalid_target_strategy, starting_materials, name ) -> dict:
         payload = {
             'targets': targets,
             'parameters': parameters or {},
@@ -62,6 +64,8 @@ def __prepare_payload(self, targets, parameters, detail_level, priority, invalid
         }
         if starting_materials is not None:
             payload["starting_materials"] = starting_materials
+        if name is not None:
+            payload["name"] = name
 
         return payload
 
@@ -79,8 +83,8 @@ def __prepare_http(self):
         http.mount("http://", adapter)
         return http
 
-    def __run(self, targets, parameters, detail_level, priority, invalid_target_strategy, starting_materials):
-        payload = self.__prepare_payload(targets, parameters, detail_level, priority, invalid_target_strategy, starting_materials)
+    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)
         response = self.http.post(
             urljoin(self.base_url, api_search_endpoint),
             data=json.dumps(payload),