Add SMILES limitation for 300 chars

cusbg · Apr 29, 2024 · 5e75026 · 5e75026
1 parent eb7cc5d
commit 5e75026
Show file tree

Hide file tree

Showing 3 changed files with 32 additions and 7 deletions.
diff --git a/frontend/client/tasks/server-docking-task.tsx b/frontend/client/tasks/server-docking-task.tsx
@@ -87,12 +87,11 @@ export async function computeDockingTaskOnBackend(prediction: PredictionInfo, po
             "bounding_box": box
         }),
     }).then((res) => {
-        console.log(res);
-    }
-    ).catch(err => {
-        console.log(err);
+        return res.json();
+    }).catch(err => {
+        console.error(err);
+        return null;
     });
-    return;
 }
 
 /**

diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
@@ -88,6 +88,12 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
 
                 setInvalidInput(false);
                 const smiles = params[0].replaceAll(" ", "");
+                // check if SMILES is < 300 characters, otherwise
+                // TODO: add an option to prepare a script that will run DODO with the ligand
+                if (smiles.length > 300) {
+                    setInvalidInput(true);
+                    return;
+                }
 
                 let savedTasks = localStorage.getItem(`${props.predictionInfo.id}_serverTasks`);
                 if (!savedTasks) savedTasks = "[]";
@@ -103,10 +109,13 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                     "discriminator": "server",
                 });
                 localStorage.setItem(`${props.predictionInfo.id}_serverTasks`, JSON.stringify(tasks));
-                computeDockingTaskOnBackend(props.predictionInfo, props.pockets[pocketIndex], smiles, props.plugin, exhaustiveness);
+                const taskPostRequest = computeDockingTaskOnBackend(props.predictionInfo, props.pockets[pocketIndex], smiles, props.plugin, exhaustiveness);
+                if (taskPostRequest === null) {
+                    tasks[tasks.length - 1].status = "failed";
+                }
             },
             parameterDescriptions: [
-                "Enter the molecule in SMILES format (e.g. c1ccccc1)",
+                "Enter the molecule in SMILES format (e.g. c1ccccc1), max 300 characters",
                 "Enter the exhaustiveness for Autodock Vina (recommended: 32, allowed range: 1-64)"
             ],
             parameterDefaults: ["", "32"]

diff --git a/web-server/src/docking_task.py b/web-server/src/docking_task.py
@@ -90,6 +90,23 @@ def post_task(self, prediction_id: str, data: dict):
         if data is None: #user did not provide any data with the post request
             return "", 400
 
+        required_fields = ["hash", "pocket", "smiles", "exhaustiveness", "bounding_box"]
+        for field in required_fields:
+            if field not in data:
+                return f"Field {field} is missing.", 400
+
+        # those boundaries are arbitrary - given in the tsx task file
+        if len(data["smiles"]) > 300:
+            return "The requested SMILES is too long.", 400
+
+        try:
+            exhaustiveness = int(data["exhaustiveness"])
+            # the exhaustiveness parameter must be a number between 1 and 64
+            if exhaustiveness < 1 or exhaustiveness > 64:
+                raise ValueError
+        except ValueError:
+            return "The exhaustiveness parameter must be a number between 1 and 64.", 400
+
         taskinfo = TaskInfo(directory=directory, identifier=prediction_id, data=data)
 
         if os.path.exists(directory) and os.path.exists(_info_file(taskinfo)):