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#                            XTOOL/SCORE                             # 
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FUNCTION		SCORE
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### specify the input and output files:
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RECEPTOR_PDB_FILE 	../example/pten.pdb 
#COFACTOR_MOL2_FILE     none
LIGAND_MOL2_FILE  	../example/pten_108.mol2
OUTPUT_MER_FILE   	../example/example.mer 
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### choose the scoring function(s):
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APPLY_HPSCORE 	        YES   
APPLY_HMSCORE           YES    
APPLY_HSSCORE		YES     
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### apply Lipinski rules to pre-screen the ligands?
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APPLY_CHEMICAL_RULES    YES      
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### If 'YES', set the following parameters: 
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MAXIMAL_MOLECULAR_WEIGHT        600.0
MINIMAL_MOLECULAR_WEIGHT        200.0
MAXIMAL_LOGP                    6.00
MINIMAL_LOGP                    0.00
MAXIMAL_HB_DONOR_ATOM          	6 
MINIMAL_HB_DONOR_ATOM          	0 
MAXIMAL_HB_ACCEPTOR_ATOM       	6 
MINIMAL_HB_ACCEPTOR_ATOM       	0 
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### How many top candidates to extract from the LIGAND_MOL2_FILE?
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NUMBER_OF_EXTRACT               10 
EXTRACT_DIRECTORY               ../example 
CALCULATE_ATOM_BIND_SCORE	YES
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