adding MR and LogP Prediction tasks

internbootcamp/bootcamp/ChemStructure2Property/InChI2MRBootCamp.py

@@ -0,0 +1,28 @@
+from rdkit import Chem
+from rdkit.Chem import Crippen
+from .InChI2logPBootCamp import InChI2logPbootcamp
+
+class InChI2MRBootCamp(InChI2logPbootcamp):
+
+    def prompt_func(self, InChI) -> str:
+
+        instruction = f"Given the InChI, determine the Molar Refractivity (MR) value of the material. The InChI is: {InChI}"
+        instruction_following = """Let's think step by step and output the final answer within \\boxed{}.The final answer should be one float number. For example "Final Answer: \\boxed{afloat}"."""
+        
+        prompt = instruction + '\n' + instruction_following
+        return prompt
+    
+        
+    @classmethod 
+    def _verify_correction(cls, solution, InChI)->bool:
+        """
+        Verify the correction of the solution.
+        """ 
+        mol = Chem.MolFromInchi(InChI)
+        true_MR = Crippen.MolMR(mol)
+        print(f"Comparing pred: {solution}, ground_truth: {true_MR}")
+        return abs(true_MR - float(solution)) <= 0.01  # maybe mse or mae better?
+        
+
+
+