Merge pull request #2 from molecule-one/feature/add-starting-materials-support

Add starting materials support

Author: ardcore

README.md

@@ -28,8 +28,7 @@ search = m1wrapper.run_batch_search(
 - *targets*: list of target compounds in SMILES format
 - *parameters* (optional): additional configuration for your batch
   scoring request. See [Batch Scoring API](https://github.com/molecule-one/api/blob/master/batch-scoring.md) for more information.
-
-
+- *starting_materials* (optional): list of available compounds in SMILES format
 ### Getting exisiting scoring request by id:
 ```py
 search = m1wrapper.get_batch_search(id)

m1wrapper/m1wrapper.py

@@ -28,13 +28,15 @@ def __prepare_request_headers(self) -> dict:
     def run_batch_search(
             self,
             targets: List[str],
-            parameters: Dict = None
+            parameters: Dict = None,
+            starting_materials: List[str] = None,
     ) -> BatchSearch:
         return BatchSearch(
                 self.api_base_url,
                 self.request_headers,
                 targets=targets,
-                parameters=parameters
+                parameters=parameters,
+                starting_materials=starting_materials
             )
 
     def get_batch_search(self, search_id: str) -> BatchSearch:

m1wrapper/search.py

@@ -36,22 +36,31 @@ def __init__(
         search_id=None,
         targets=None,
         parameters=None,
+        starting_materials=None,
     ):
         self.search_id = search_id
         self.base_url = base_url
         self.headers = headers
         if self.search_id is None:
-            new_search = self.__run(targets=targets, parameters=parameters)
+            new_search = self.__run(
+                    targets=targets,
+                    parameters=parameters,
+                    starting_materials=starting_materials
+            )
             self.search_id = new_search['id']
 
-    def __prepare_payload(self, targets, parameters) -> dict:
-        return {
+    def __prepare_payload(self, targets, parameters, starting_materials) -> dict:
+        payload = {
             'targets': targets,
             'params': parameters or {},
         }
+        if starting_materials is not None:
+            payload["startingMaterials"] = starting_materials
 
-    def __run(self, targets, parameters):
-        payload = self.__prepare_payload(targets, parameters)
+        return payload
+
+    def __run(self, targets, parameters, starting_materials):
+        payload = self.__prepare_payload(targets, parameters, starting_materials)
         response = requests.post(
             urljoin(self.base_url, api_search_endpoint),
             data=json.dumps(payload),