PEATSA/Core/ProteinDesignTool.py
def runBindingCalculation(self, ligandFile, mutantFiles=[], 
			bindingResults='BindingResults', 
			deltaBindingResults='DeltaBindingResults', 
			verbose=False):
	
		'''Runs a binding calculation
		
		Parameters:
			ligandFile=Path to  a mol2 file containing the ligand
			mutantFiles=A list of pdb files containing the mutants.'''

		if len(mutantFiles) is 0:
			raise Exceptions.MutantCollectionError, 'No mutant files available for %s' % os.path.split(self.pdbFile)[1]
		
		uffbaps = self.uffbapsTool()
		uffbaps.binding(comparePDBs=mutantFiles, ligand=ligandFile, verbose=verbose)
		self.environment.output("[PEAT-SA] Finished binding - %s" % datetime.datetime.now().strftime('%H:%M:%S'))

		
		self.dataDirectory.addMatrix(matrix=uffbaps.bindingResults(), name=bindingResults)
		self.dataDirectory.addMatrix(matrix=uffbaps.deltaBindingResults(), name=deltaBindingResults)
			
		self.environment.output('\n[STABILITY] Binding run complete.')
Runs a binding calculation
		
		Parameters:
			ligandFile=Path to  a mol2 file containing the ligand
			mutantFiles=A list of pdb files containing the mutants.
Runs a binding calculation
Parameters:
ligandFile=Path to  a mol2 file containing the ligand
mutantFiles=A list of pdb files containing the mutants.
Runs a binding calculation Parameters : ligandFile = Path to a mol2 file containing the ligand mutantFiles = A list of pdb files containing the mutants .
def runBindingCalculation(self, ligandFile, mutantFiles=[], 
			bindingResults='BindingResults', 
			deltaBindingResults='DeltaBindingResults', 
			verbose=False):
		if len(mutantFiles) is 0:
			raise Exceptions.MutantCollectionError, 'No mutant files available for %s' % os.path.split(self.pdbFile)[1]
		uffbaps = self.uffbapsTool()
		uffbaps.binding(comparePDBs=mutantFiles, ligand=ligandFile, verbose=verbose)
		self.environment.output("[PEAT-SA] Finished binding - %s" % datetime.datetime.now().strftime('%H:%M:%S'))
		self.dataDirectory.addMatrix(matrix=uffbaps.bindingResults(), name=bindingResults)
		self.dataDirectory.addMatrix(matrix=uffbaps.deltaBindingResults(), name=deltaBindingResults)
		self.environment.output('\n[STABILITY] Binding run complete.')
def runBindingCalculation ( self , ligandFile , mutantFiles = [ ] , bindingResults = 'BindingResults' , deltaBindingResults = 'DeltaBindingResults' , verbose = False ) : if len ( mutantFiles ) is 0 : raise Exceptions . MutantCollectionError , 'No mutant files available for %s' % os . path . split ( self . pdbFile ) [ 1 ] uffbaps = self . uffbapsTool ( ) uffbaps . binding ( comparePDBs = mutantFiles , ligand = ligandFile , verbose = verbose ) self . environment . output ( "[PEAT-SA] Finished binding - %s" % datetime . datetime . now ( ) . strftime ( '%H:%M:%S' ) ) self . dataDirectory . addMatrix ( matrix = uffbaps . bindingResults ( ) , name = bindingResults ) self . dataDirectory . addMatrix ( matrix = uffbaps . deltaBindingResults ( ) , name = deltaBindingResults ) self . environment . output ( '\n[STABILITY] Binding run complete.' )
Runs a binding calculation
Parameters:
ligandFile=Path to  a mol2 file containing the ligand
mutantFiles=A list of pdb files containing the mutants.
Runs a binding calculation Parameters : ligandFile = Path to a mol2 file containing the ligand mutantFiles = A list of pdb files containing the mutants .
'''Runs a binding calculation
		
		Parameters:
			ligandFile=Path to  a mol2 file containing the ligand
			mutantFiles=A list of pdb files containing the mutants.'''
self
ligandFile
mutantFiles
bindingResults
deltaBindingResults
verbose