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Active Site known Sample File
Active Site Unknown Sample File
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Hydrogen bond donors and acceptors at the active site of the protein upto from any atom of the drug Complementry pairs matches             

Molecular Properties
Wiener Index                to
Total No. of NH+OH   to
Total No. of N+O         to
LogP                            to
Molar Refrectivity         to
Acid                              to 
Alcohol                        to  
Sulphate/phosphate      to  
Amide                         to  
Aldehyde/Ketone        to  
Ester                           to  
Ether                           to  
Amine                           to   
No.of Aromatic Atoms to 
Formal Charge            to   
Length of the Molecule  to   
Total No. of Atoms     to   
Cut off Binding Energy(kcal/mol)  
No.of Molecules  

           

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