Upload drug.py

tool/drug.py

@@ -0,0 +1,124 @@
+# -*- coding: utf-8 -*-
+"""
+Created on Sat Sep 13 14:47:13 2025
+
+@author: BM109X32G-10GPU-02
+"""
+
+# -*- coding: utf-8 -*-
+"""
+Created on Fri Sep 12 16:50:11 2025
+
+@author: BM109X32G-10GPU-02
+"""
+
+from langchain.tools import BaseTool
+from rdkit import Chem
+import requests
+from rdkit import Chem
+from rdkit.Chem import Descriptors, Lipinski, QED
+
+def predict_ro5_and_qed(smiles):  
+    mol = Chem.MolFromSmiles(smiles)
+    if mol is None:
+        return None
+    
+    molecular_weight = Descriptors.MolWt(mol)
+    logp = Descriptors.MolLogP(mol)
+    hbd = Lipinski.NumHDonors(mol)
+    hba = Lipinski.NumHAcceptors(mol)
+ 
+    violations = 0
+    if molecular_weight > 500:
+        violations += 1
+    if logp > 5:
+        violations += 1
+    if hbd > 5:
+        violations += 1
+    if hba > 10:
+        violations += 1
+    ro5_approved = violations <= 1
+
+    qed_value = QED.qed(mol)
+    if violations == 0 & qed_value> 0.5:
+         
+        return  "The candidate obey the Lipinski's rule and QED, is considered to be drug-like"
+    else:
+        return  "The candidate obey  is considered to be non drug-like"
+ 
+
+
+class ADMETLab(BaseTool):
+    name:str  = "ADMETLab"
+    description :str = "Input smiles of drug , returns ADMET properties."
+  
+    def __init__(self ):
+        super().__init__()
+ 
+    def _run(self, smiles: str) -> str:
+        mol = Chem.MolFromSmiles(smiles)
+        if mol is None:
+            return "Invalid SMILES string"
+        try:
+            baseUrl = 'https://admetlab3.scbdd.com'
+            api = '/api/admet'
+            url = baseUrl + api
+            param = {
+                'SMILES': ["molecule", smiles],
+            }
+            response = requests.post(url, json=param)
+            if response.status_code == 200:
+                data = response.json()['data']
+                return data
+        except Exception as e:
+              
+                return str(e)
+
+    async def _arun(self, query: str) -> str:
+        """Use the tool asynchronously."""
+        raise NotImplementedError()
+        
+ 
+class druglike(BaseTool):
+    name:str  = "druglike"
+    description :str = "Input smiles of drug , returns drug-likeness."
+  
+    def __init__(self ):
+        super().__init__()
+ 
+    def _run(self, smiles: str) -> str:
+        mol = Chem.MolFromSmiles(smiles)
+        if mol is None:
+            return "Invalid SMILES string"
+        try:                  
+            mol = Chem.MolFromSmiles(smiles)
+            if mol is None:
+                return None
+            
+            molecular_weight = Descriptors.MolWt(mol)
+            logp = Descriptors.MolLogP(mol)
+            hbd = Lipinski.NumHDonors(mol)
+            hba = Lipinski.NumHAcceptors(mol)
+         
+            violations = 0
+            if molecular_weight > 500:
+                violations += 1
+            if logp > 5:
+                violations += 1
+            if hbd > 5:
+                violations += 1
+            if hba > 10:
+                violations += 1
+            ro5_approved = violations <= 1
+
+            qed_value = QED.qed(mol)
+            if violations == 0 & qed_value> 0.5:                 
+                return  "The candidate obey the Lipinski's rule and QED, is considered to be drug-like"
+            else:
+                return  "The candidate is considered to be non drug-like" 
+        except Exception as e:              
+                    return str(e)      
+    async def _arun(self, query: str) -> str:
+        """Use the tool asynchronously."""
+        raise NotImplementedError()       
+