def afterAddingToNetwork(self):
masterNet = self.macroNetwork
from NetworkEditor.macros import MacroNode
MacroNode.afterAddingToNetwork(self)
from AutoDockTools.VisionInterface.Adt import Adt
from WebServices.VisionInterface.WSNodes import wslib
from Vision.StandardNodes import stdlib
## building macro network ##
VirtualScreening_0 = self
from traceback import print_exc
from AutoDockTools.VisionInterface.Adt import Adt
from WebServices.VisionInterface.WSNodes import wslib
from Vision.StandardNodes import stdlib
masterNet.getEditor().addLibraryInstance(wslib,"WebServices.VisionInterface.WSNodes", "wslib")
from WebServices.VisionInterface.WSNodes import addOpalServerAsCategory
try:
addOpalServerAsCategory("http://ws.nbcr.net/opal2", replace=False)
except:
pass
try:
addOpalServerAsCategory("http://kryptonite.nbcr.net/opal2", replace=False)
except:
pass
try:
## saving node input Ports ##
input_Ports_1 = self.macroNetwork.ipNode
apply(input_Ports_1.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
except:
print "WARNING: failed to restore MacroInputNode named input Ports in network self.macroNetwork"
print_exc()
input_Ports_1=None
try:
## saving node output Ports ##
output_Ports_2 = self.macroNetwork.opNode
apply(output_Ports_2.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
output_Ports_2.move(217, 346)
except:
print "WARNING: failed to restore MacroOutputNode named output Ports in network self.macroNetwork"
print_exc()
output_Ports_2=None
try:
## saving node PrepareReceptor ##
from Adt.Macro.PrepareReceptor import PrepareReceptor
PrepareReceptor_3 = PrepareReceptor(constrkw={}, name='PrepareReceptor', library=Adt)
self.macroNetwork.addNode(PrepareReceptor_3,96,114)
apply(PrepareReceptor_3.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
Pdb2pqrWS_6 = PrepareReceptor_3.macroNetwork.nodes[2]
Pdb2pqrOpalService_ws_nbcr_net_10 = Pdb2pqrWS_6.macroNetwork.nodes[3]
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['noopt'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['phi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['psi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['verbose'].widget.set(1, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['chain'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['nodebump'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['chi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['ligand'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['hbond'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['with_ph'].widget.set(r"", run=False)
apply(Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['forcefield'].widget.configure, (), {'choices': ('AMBER', 'CHARMM', 'PARSE', 'TYL06')})
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['forcefield'].widget.set(r"AMBER", run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['clean'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['inId'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['apbs_input'].widget.set(0, run=False)
apply(Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['ffout'].widget.configure, (), {'choices': ('AMBER', 'CHARMM', 'PARSE', 'TYL06')})
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['ffout'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['localRun'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['rama'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['execPath'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['assign_only'].widget.set(0, run=False)
GetURLFromList_11 = Pdb2pqrWS_6.macroNetwork.nodes[4]
GetURLFromList_11.inputPortByName['ext'].widget.set(r"pqr", run=False)
## saving connections for network Pdb2pqrWS ##
Pdb2pqrWS_6.macroNetwork.freeze()
Pdb2pqrWS_6.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_7 = Pdb2pqrWS_6.macroNetwork.ipNode
input_Ports_7.outputPorts[1].configure(name='CheckFileFormat_value')
## modifying MacroOutputNode dynamic ports
output_Ports_8 = Pdb2pqrWS_6.macroNetwork.opNode
output_Ports_8.inputPorts[1].configure(singleConnection='auto')
output_Ports_8.inputPorts[2].configure(singleConnection='auto')
output_Ports_8.inputPorts[1].configure(name='UpdateReceptor_receptor_obj')
output_Ports_8.inputPorts[2].configure(name='UpdateReceptor_pdb2pqr_result')
Pdb2pqrWS_6.inputPorts[0].configure(name='CheckFileFormat_value')
Pdb2pqrWS_6.inputPorts[0].configure(datatype='receptor')
## configure MacroNode input ports
Pdb2pqrWS_6.outputPorts[0].configure(name='UpdateReceptor_receptor_obj')
Pdb2pqrWS_6.outputPorts[0].configure(datatype='receptor')
Pdb2pqrWS_6.outputPorts[1].configure(name='UpdateReceptor_pdb2pqr_result')
Pdb2pqrWS_6.outputPorts[1].configure(datatype='string')
## configure MacroNode output ports
Pdb2pqrWS_6.shrink()
PrepareReceptorWS_13 = PrepareReceptor_3.macroNetwork.nodes[3]
PrepareReceptorOpalService_ws_nbcr_net_17 = PrepareReceptorWS_13.macroNetwork.nodes[3]
PrepareReceptorOpalService_ws_nbcr_net_17.inputPortByName['o'].widget.set(r"", run=False)
PrepareReceptorOpalService_ws_nbcr_net_17.inputPortByName['v'].widget.set(0, run=False)
PrepareReceptorOpalService_ws_nbcr_net_17.inputPortByName['localRun'].widget.set(0, run=False)
PrepareReceptorOpalService_ws_nbcr_net_17.inputPortByName['execPath'].widget.set(r"", run=False)
GetURLFromList_18 = PrepareReceptorWS_13.macroNetwork.nodes[4]
GetURLFromList_18.inputPortByName['ext'].widget.set(r"pdbqt", run=False)
DownloadToFile_19 = PrepareReceptorWS_13.macroNetwork.nodes[5]
DownloadToFile_19.inputPortByName['overwrite'].widget.set(1, run=False)
## saving connections for network PrepareReceptorWS ##
PrepareReceptorWS_13.macroNetwork.freeze()
PrepareReceptorWS_13.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_14 = PrepareReceptorWS_13.macroNetwork.ipNode
input_Ports_14.outputPorts[1].configure(name='CheckFileFormat_value')
input_Ports_14.outputPorts[2].configure(name='PrepareReceptorOpalService_ws_nbcr_net_C')
## modifying MacroOutputNode dynamic ports
output_Ports_15 = PrepareReceptorWS_13.macroNetwork.opNode
output_Ports_15.inputPorts[1].configure(singleConnection='auto')
output_Ports_15.inputPorts[2].configure(singleConnection='auto')
output_Ports_15.inputPorts[1].configure(name='UpdateReceptor_receptor_prepared_obj')
output_Ports_15.inputPorts[2].configure(name='UpdateReceptor_receptor_result')
PrepareReceptorWS_13.inputPorts[0].configure(name='CheckFileFormat_value')
PrepareReceptorWS_13.inputPorts[0].configure(datatype='receptor')
PrepareReceptorWS_13.inputPorts[1].configure(name='PrepareReceptorOpalService_ws_nbcr_net_C')
PrepareReceptorWS_13.inputPorts[1].configure(datatype='boolean')
## configure MacroNode input ports
PrepareReceptorWS_13.outputPorts[0].configure(name='UpdateReceptor_receptor_prepared_obj')
PrepareReceptorWS_13.outputPorts[0].configure(datatype='receptor_prepared')
PrepareReceptorWS_13.outputPorts[1].configure(name='UpdateReceptor_receptor_result')
PrepareReceptorWS_13.outputPorts[1].configure(datatype='string')
## configure MacroNode output ports
PrepareReceptorWS_13.shrink()
## saving connections for network PrepareReceptor ##
PrepareReceptor_3.macroNetwork.freeze()
PrepareReceptor_3.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_4 = PrepareReceptor_3.macroNetwork.ipNode
input_Ports_4.outputPorts[1].configure(name='Pdb2pqrWS_CheckFileFormat_value')
input_Ports_4.outputPorts[2].configure(name='PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C')
## modifying MacroOutputNode dynamic ports
output_Ports_5 = PrepareReceptor_3.macroNetwork.opNode
output_Ports_5.inputPorts[1].configure(singleConnection='auto')
output_Ports_5.inputPorts[2].configure(singleConnection='auto')
output_Ports_5.inputPorts[1].configure(name='PrepareReceptorWS_UpdateReceptor_receptor_prepared_obj')
output_Ports_5.inputPorts[2].configure(name='PrepareReceptorWS_UpdateReceptor_receptor_result')
PrepareReceptor_3.inputPorts[0].configure(name='Pdb2pqrWS_CheckFileFormat_value')
PrepareReceptor_3.inputPorts[0].configure(datatype='receptor')
PrepareReceptor_3.inputPorts[1].configure(name='PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C')
PrepareReceptor_3.inputPorts[1].configure(datatype='boolean')
## configure MacroNode input ports
PrepareReceptor_3.outputPorts[0].configure(name='PrepareReceptorWS_UpdateReceptor_receptor_prepared_obj')
PrepareReceptor_3.outputPorts[0].configure(datatype='receptor_prepared')
PrepareReceptor_3.outputPorts[1].configure(name='PrepareReceptorWS_UpdateReceptor_receptor_result')
PrepareReceptor_3.outputPorts[1].configure(datatype='string')
## configure MacroNode output ports
PrepareReceptor_3.shrink()
apply(PrepareReceptor_3.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
except:
print "WARNING: failed to restore PrepareReceptor named PrepareReceptor in network self.macroNetwork"
print_exc()
PrepareReceptor_3=None
try:
## saving node ComputeGrids ##
from Adt.Macro.ComputeGrids import ComputeGrids
ComputeGrids_21 = ComputeGrids(constrkw={}, name='ComputeGrids', library=Adt)
self.macroNetwork.addNode(ComputeGrids_21,187,205)
apply(ComputeGrids_21.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
prepareGPF_kryptonite_nbcr_net_25 = ComputeGrids_21.macroNetwork.nodes[3]
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['singlelib'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['r_url'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['zpoints'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['filter_file_url'].widget.set(r"", run=False)
apply(prepareGPF_kryptonite_nbcr_net_25.inputPortByName['lib'].widget.configure, (), {'choices': ('sample', 'NCIDS_SC', 'NCI_DS1', 'NCI_DS2', 'oldNCI', 'human_metabolome', 'chembridge_building_blocks', 'drugbank_nutraceutics', 'drugbank_smallmol', 'fda_approved')})
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['lib'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['ypoints'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['xcenter'].widget.set(r"auto", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['p'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['o'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['zcenter'].widget.set(r"auto", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['v'].widget.set(0, run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['userlib'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['xpoints'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['localRun'].widget.set(0, run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['ycenter'].widget.set(r"auto", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['execPath'].widget.set(r"", run=False)
autogrid_kryptonite_nbcr_net_26 = ComputeGrids_21.macroNetwork.nodes[4]
autogrid_kryptonite_nbcr_net_26.inputPortByName['infile_url'].widget.set(r"", run=False)
autogrid_kryptonite_nbcr_net_26.inputPortByName['l'].widget.set(r"output.glg", run=False)
autogrid_kryptonite_nbcr_net_26.inputPortByName['o'].widget.set(0, run=False)
autogrid_kryptonite_nbcr_net_26.inputPortByName['p'].widget.set(r"", run=False)
autogrid_kryptonite_nbcr_net_26.inputPortByName['localRun'].widget.set(0, run=False)
autogrid_kryptonite_nbcr_net_26.inputPortByName['execPath'].widget.set(r"", run=False)
GetURLFromList_29 = ComputeGrids_21.macroNetwork.nodes[7]
GetURLFromList_29.inputPortByName['ext'].widget.set(r"gpf", run=False)
## saving connections for network ComputeGrids ##
ComputeGrids_21.macroNetwork.freeze()
ComputeGrids_21.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_22 = ComputeGrids_21.macroNetwork.ipNode
input_Ports_22.outputPorts[1].configure(name='GetComputeGridsInputs_ligands')
input_Ports_22.outputPorts[2].configure(name='GetComputeGridsInputs_receptor_pdbqt')
input_Ports_22.outputPorts[3].configure(name='GetComputeGridsInputs_gpf_obj')
## modifying MacroOutputNode dynamic ports
output_Ports_23 = ComputeGrids_21.macroNetwork.opNode
output_Ports_23.inputPorts[1].configure(singleConnection='auto')
output_Ports_23.inputPorts[2].configure(singleConnection='auto')
output_Ports_23.inputPorts[1].configure(name='MakeAutogridResultObj_autogrid_result_obj')
output_Ports_23.inputPorts[2].configure(name='GetMainURLFromList_newurl')
ComputeGrids_21.inputPorts[0].configure(name='GetComputeGridsInputs_ligands')
ComputeGrids_21.inputPorts[0].configure(datatype='LigandDB')
ComputeGrids_21.inputPorts[1].configure(name='GetComputeGridsInputs_receptor_pdbqt')
ComputeGrids_21.inputPorts[1].configure(datatype='receptor_prepared')
ComputeGrids_21.inputPorts[2].configure(name='GetComputeGridsInputs_gpf_obj')
ComputeGrids_21.inputPorts[2].configure(datatype='gpf_template')
## configure MacroNode input ports
ComputeGrids_21.outputPorts[0].configure(name='MakeAutogridResultObj_autogrid_result_obj')
ComputeGrids_21.outputPorts[0].configure(datatype='autogrid_results')
ComputeGrids_21.outputPorts[1].configure(name='GetMainURLFromList_newurl')
ComputeGrids_21.outputPorts[1].configure(datatype='string')
## configure MacroNode output ports
ComputeGrids_21.shrink()
apply(ComputeGrids_21.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
except:
print "WARNING: failed to restore ComputeGrids named ComputeGrids in network self.macroNetwork"
print_exc()
ComputeGrids_21=None
try:
## saving node AutodockVS ##
from Adt.Macro.AutodockVS import AutodockVS
AutodockVS_30 = AutodockVS(constrkw={}, name='AutodockVS', library=Adt)
self.macroNetwork.addNode(AutodockVS_30,234,289)
apply(AutodockVS_30.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
autodock_kryptonite_nbcr_net_34 = AutodockVS_30.macroNetwork.nodes[3]
autodock_kryptonite_nbcr_net_34.inputPortByName['ga_run'].widget.set(r"", run=False)
apply(autodock_kryptonite_nbcr_net_34.inputPortByName['lib'].widget.configure, (), {'choices': ('sample', 'NCIDS_SC', 'NCI_DS1', 'NCI_DS2', 'human_metabolome', 'chembridge_building_blocks', 'drugbank_nutraceutics', 'drugbank_smallmol', 'fda_approved')})
autodock_kryptonite_nbcr_net_34.inputPortByName['lib'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_34.inputPortByName['filter_file_url'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_34.inputPortByName['ga_num_evals'].widget.set(r"", run=False)
apply(autodock_kryptonite_nbcr_net_34.inputPortByName['sched'].widget.configure, (), {'choices': ('SGE', 'CSF')})
autodock_kryptonite_nbcr_net_34.inputPortByName['sched'].widget.set(r"SGE", run=False)
autodock_kryptonite_nbcr_net_34.inputPortByName['ga_num_generations'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_34.inputPortByName['userlib'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_34.inputPortByName['ga_pop_size'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_34.inputPortByName['localRun'].widget.set(0, run=False)
autodock_kryptonite_nbcr_net_34.inputPortByName['email'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_34.inputPortByName['execPath'].widget.set(r"", run=False)
## saving connections for network AutodockVS ##
AutodockVS_30.macroNetwork.freeze()
AutodockVS_30.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_31 = AutodockVS_30.macroNetwork.ipNode
input_Ports_31.outputPorts[1].configure(name='PrepareADVSInputs_ligands')
input_Ports_31.outputPorts[2].configure(name='PrepareADVSInputs_autogrid_results')
input_Ports_31.outputPorts[3].configure(name='PrepareADVSInputs_dpf_template_obj')
## modifying MacroOutputNode dynamic ports
output_Ports_32 = AutodockVS_30.macroNetwork.opNode
output_Ports_32.inputPorts[1].configure(singleConnection='auto')
output_Ports_32.inputPorts[1].configure(name='GetMainURLFromList_newurl')
AutodockVS_30.inputPorts[0].configure(name='PrepareADVSInputs_ligands')
AutodockVS_30.inputPorts[0].configure(datatype='LigandDB')
AutodockVS_30.inputPorts[1].configure(name='PrepareADVSInputs_autogrid_results')
AutodockVS_30.inputPorts[1].configure(datatype='autogrid_results')
AutodockVS_30.inputPorts[2].configure(name='PrepareADVSInputs_dpf_template_obj')
AutodockVS_30.inputPorts[2].configure(datatype='dpf_template')
## configure MacroNode input ports
AutodockVS_30.outputPorts[0].configure(name='GetMainURLFromList_newurl')
AutodockVS_30.outputPorts[0].configure(datatype='string')
## configure MacroNode output ports
AutodockVS_30.shrink()
apply(AutodockVS_30.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
except:
print "WARNING: failed to restore AutodockVS named AutodockVS in network self.macroNetwork"
print_exc()
AutodockVS_30=None
#self.macroNetwork.run()
self.macroNetwork.freeze()
## saving connections for network VirtualScreening ##
input_Ports_1 = self.macroNetwork.ipNode
if input_Ports_1 is not None and PrepareReceptor_3 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_1, PrepareReceptor_3, "new", "Pdb2pqrWS_CheckFileFormat_value", blocking=True
, splitratio=[0.73953989601548642, 0.35343455296743803])
except:
print "WARNING: failed to restore connection between input_Ports_1 and PrepareReceptor_3 in network self.macroNetwork"
if input_Ports_1 is not None and ComputeGrids_21 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_1, ComputeGrids_21, "new", "GetComputeGridsInputs_ligands", blocking=True
, splitratio=[0.46529144721861959, 0.40210922169933605])
except:
print "WARNING: failed to restore connection between input_Ports_1 and ComputeGrids_21 in network self.macroNetwork"
if input_Ports_1 is not None and AutodockVS_30 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_1, AutodockVS_30, "ComputeGrids_GetComputeGridsInputs_ligands", "PrepareADVSInputs_ligands", blocking=True
, splitratio=[0.48337865988456058, 0.41105508936996049])
except:
print "WARNING: failed to restore connection between input_Ports_1 and AutodockVS_30 in network self.macroNetwork"
if PrepareReceptor_3 is not None and ComputeGrids_21 is not None:
try:
self.macroNetwork.connectNodes(
PrepareReceptor_3, ComputeGrids_21, "PrepareReceptorWS_UpdateReceptor_receptor_prepared_obj", "GetComputeGridsInputs_receptor_pdbqt", blocking=True
, splitratio=[0.32656364590133868, 0.43316260938324158])
except:
print "WARNING: failed to restore connection between PrepareReceptor_3 and ComputeGrids_21 in network self.macroNetwork"
if ComputeGrids_21 is not None and AutodockVS_30 is not None:
try:
self.macroNetwork.connectNodes(
ComputeGrids_21, AutodockVS_30, "MakeAutogridResultObj_autogrid_result_obj", "PrepareADVSInputs_autogrid_results", blocking=True
, splitratio=[0.25195726140883218, 0.37435524480319915])
except:
print "WARNING: failed to restore connection between ComputeGrids_21 and AutodockVS_30 in network self.macroNetwork"
if input_Ports_1 is not None and ComputeGrids_21 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_1, ComputeGrids_21, "new", "GetComputeGridsInputs_gpf_obj", blocking=True
, splitratio=[0.3610566319618409, 0.20507643166097597])
except:
print "WARNING: failed to restore connection between input_Ports_1 and ComputeGrids_21 in network self.macroNetwork"
if input_Ports_1 is not None and AutodockVS_30 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_1, AutodockVS_30, "new", "PrepareADVSInputs_dpf_template_obj", blocking=True
, splitratio=[0.41221000935616448, 0.71284031297323347])
except:
print "WARNING: failed to restore connection between input_Ports_1 and AutodockVS_30 in network self.macroNetwork"
output_Ports_2 = self.macroNetwork.opNode
if AutodockVS_30 is not None and output_Ports_2 is not None:
try:
self.macroNetwork.connectNodes(
AutodockVS_30, output_Ports_2, "GetMainURLFromList_newurl", "new", blocking=True
, splitratio=[0.28632220295352073, 0.59933112675886213])
except:
print "WARNING: failed to restore connection between AutodockVS_30 and output_Ports_2 in network self.macroNetwork"
if input_Ports_1 is not None and PrepareReceptor_3 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_1, PrepareReceptor_3, "new", "PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C", blocking=True
, splitratio=[0.66210822612399844, 0.69280049494960727])
except:
print "WARNING: failed to restore connection between input_Ports_1 and PrepareReceptor_3 in network self.macroNetwork"
self.macroNetwork.runOnNewData.value = False
## modifying MacroInputNode dynamic ports
input_Ports_1 = self.macroNetwork.ipNode
input_Ports_1.outputPorts[1].configure(name='PrepareReceptor_Pdb2pqrWS_CheckFileFormat_value')
input_Ports_1.outputPorts[2].configure(name='ComputeGrids_GetComputeGridsInputs_ligands')
input_Ports_1.outputPorts[3].configure(name='ComputeGrids_GetComputeGridsInputs_gpf_obj')
input_Ports_1.outputPorts[4].configure(name='AutodockVS_PrepareADVSInputs_dpf_template_obj')
input_Ports_1.outputPorts[5].configure(name='PrepareReceptor_PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C')
## modifying MacroOutputNode dynamic ports
output_Ports_2 = self.macroNetwork.opNode
output_Ports_2.inputPorts[1].configure(singleConnection='auto')
output_Ports_2.inputPorts[1].configure(name='AutodockVS_GetMainURLFromList_newurl')
## configure MacroNode input ports
VirtualScreening_0.inputPorts[0].configure(name='PrepareReceptor_Pdb2pqrWS_CheckFileFormat_value')
VirtualScreening_0.inputPorts[0].configure(datatype='receptor')
VirtualScreening_0.inputPorts[1].configure(name='ComputeGrids_GetComputeGridsInputs_ligands')
VirtualScreening_0.inputPorts[1].configure(datatype='LigandDB')
VirtualScreening_0.inputPorts[2].configure(name='ComputeGrids_GetComputeGridsInputs_gpf_obj')
VirtualScreening_0.inputPorts[2].configure(datatype='gpf_template')
VirtualScreening_0.inputPorts[3].configure(name='AutodockVS_PrepareADVSInputs_dpf_template_obj')
VirtualScreening_0.inputPorts[3].configure(datatype='dpf_template')
VirtualScreening_0.inputPorts[4].configure(name='PrepareReceptor_PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C')
VirtualScreening_0.inputPorts[4].configure(datatype='boolean')
## configure MacroNode output ports
VirtualScreening_0.outputPorts[0].configure(name='AutodockVS_GetMainURLFromList_newurl')
VirtualScreening_0.outputPorts[0].configure(datatype='string')
VirtualScreening_0.shrink()
## reset modifications ##
VirtualScreening_0.resetTags()
VirtualScreening_0.buildOriginalList()
def afterAddingToNetwork(self):
masterNet = self.macroNetwork
from NetworkEditor.macros import MacroNode
MacroNode.afterAddingToNetwork(self)
from AutoDockTools.VisionInterface.Adt import Adt
from WebServices.VisionInterface.WSNodes import wslib
from Vision.StandardNodes import stdlib
## building macro network ##
VirtualScreeningCSF_120 = self
from traceback import print_exc
from AutoDockTools.VisionInterface.Adt import Adt
from WebServices.VisionInterface.WSNodes import wslib
from Vision.StandardNodes import stdlib
masterNet.getEditor().addLibraryInstance(wslib,"WebServices.VisionInterface.WSNodes", "wslib")
from WebServices.VisionInterface.WSNodes import addOpalServerAsCategory
try:
addOpalServerAsCategory("http://ws.nbcr.net/opal2", replace=False)
except:
pass
try:
addOpalServerAsCategory("http://oolitevm.calit2.optiputer.net/opal2", replace=False)
except:
pass
try:
addOpalServerAsCategory("http://kryptonite.nbcr.net/opal2", replace=False)
except:
pass
try:
## saving node input Ports ##
input_Ports_121 = self.macroNetwork.ipNode
apply(input_Ports_121.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
except:
print "WARNING: failed to restore MacroInputNode named input Ports in network self.macroNetwork"
print_exc()
input_Ports_121=None
try:
## saving node output Ports ##
output_Ports_122 = self.macroNetwork.opNode
apply(output_Ports_122.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
output_Ports_122.move(217, 330)
except:
print "WARNING: failed to restore MacroOutputNode named output Ports in network self.macroNetwork"
print_exc()
output_Ports_122=None
try:
## saving node PrepareReceptor ##
from Adt.Macro.PrepareReceptor import PrepareReceptor
PrepareReceptor_141 = PrepareReceptor(constrkw={}, name='PrepareReceptor', library=Adt)
self.macroNetwork.addNode(PrepareReceptor_141,115,96)
apply(PrepareReceptor_141.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
Pdb2pqrWS_144 = PrepareReceptor_141.macroNetwork.nodes[2]
Pdb2pqrOpalService_ws_nbcr_net_148 = Pdb2pqrWS_144.macroNetwork.nodes[3]
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['noopt'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['phi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['psi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['verbose'].widget.set(1, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['chain'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['nodebump'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['chi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['ligand'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['hbond'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['with_ph'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['forcefield'].widget.set(r"AMBER", run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['clean'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['inId'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['apbs_input'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['ffout'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['localRun'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['rama'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['execPath'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName['assign_only'].widget.set(0, run=False)
GetURLFromList_149 = Pdb2pqrWS_144.macroNetwork.nodes[4]
GetURLFromList_149.inputPortByName['ext'].widget.set(r"pqr", run=False)
## saving connections for network Pdb2pqrWS ##
Pdb2pqrWS_144.macroNetwork.freeze()
Pdb2pqrWS_144.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_145 = Pdb2pqrWS_144.macroNetwork.ipNode
input_Ports_145.outputPorts[1].configure(name='CheckFileFormat_value')
## modifying MacroOutputNode dynamic ports
output_Ports_146 = Pdb2pqrWS_144.macroNetwork.opNode
output_Ports_146.inputPorts[1].configure(singleConnection='auto')
output_Ports_146.inputPorts[2].configure(singleConnection='auto')
output_Ports_146.inputPorts[1].configure(name='UpdateReceptor_receptor_obj')
output_Ports_146.inputPorts[2].configure(name='UpdateReceptor_pdb2pqr_result')
Pdb2pqrWS_144.inputPorts[0].configure(name='CheckFileFormat_value')
Pdb2pqrWS_144.inputPorts[0].configure(datatype='receptor')
## configure MacroNode input ports
Pdb2pqrWS_144.outputPorts[0].configure(name='UpdateReceptor_receptor_obj')
Pdb2pqrWS_144.outputPorts[0].configure(datatype='receptor')
Pdb2pqrWS_144.outputPorts[1].configure(name='UpdateReceptor_pdb2pqr_result')
Pdb2pqrWS_144.outputPorts[1].configure(datatype='string')
## configure MacroNode output ports
Pdb2pqrWS_144.shrink()
PrepareReceptorWS_151 = PrepareReceptor_141.macroNetwork.nodes[3]
PrepareReceptorOpalService_ws_nbcr_net_155 = PrepareReceptorWS_151.macroNetwork.nodes[3]
PrepareReceptorOpalService_ws_nbcr_net_155.inputPortByName['o'].widget.set(r"", run=False)
PrepareReceptorOpalService_ws_nbcr_net_155.inputPortByName['v'].widget.set(0, run=False)
PrepareReceptorOpalService_ws_nbcr_net_155.inputPortByName['localRun'].widget.set(0, run=False)
PrepareReceptorOpalService_ws_nbcr_net_155.inputPortByName['execPath'].widget.set(r"", run=False)
GetURLFromList_156 = PrepareReceptorWS_151.macroNetwork.nodes[4]
GetURLFromList_156.inputPortByName['ext'].widget.set(r"pdbqt", run=False)
DownloadToFile_157 = PrepareReceptorWS_151.macroNetwork.nodes[5]
DownloadToFile_157.inputPortByName['overwrite'].widget.set(1, run=False)
## saving connections for network PrepareReceptorWS ##
PrepareReceptorWS_151.macroNetwork.freeze()
PrepareReceptorWS_151.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_152 = PrepareReceptorWS_151.macroNetwork.ipNode
input_Ports_152.outputPorts[1].configure(name='CheckFileFormat_value')
input_Ports_152.outputPorts[2].configure(name='PrepareReceptorOpalService_ws_nbcr_net_C')
## modifying MacroOutputNode dynamic ports
output_Ports_153 = PrepareReceptorWS_151.macroNetwork.opNode
output_Ports_153.inputPorts[1].configure(singleConnection='auto')
output_Ports_153.inputPorts[2].configure(singleConnection='auto')
output_Ports_153.inputPorts[1].configure(name='UpdateReceptor_receptor_prepared_obj')
output_Ports_153.inputPorts[2].configure(name='UpdateReceptor_receptor_result')
PrepareReceptorWS_151.inputPorts[0].configure(name='CheckFileFormat_value')
PrepareReceptorWS_151.inputPorts[0].configure(datatype='receptor')
PrepareReceptorWS_151.inputPorts[1].configure(name='PrepareReceptorOpalService_ws_nbcr_net_C')
PrepareReceptorWS_151.inputPorts[1].configure(datatype='boolean')
## configure MacroNode input ports
PrepareReceptorWS_151.outputPorts[0].configure(name='UpdateReceptor_receptor_prepared_obj')
PrepareReceptorWS_151.outputPorts[0].configure(datatype='receptor_prepared')
PrepareReceptorWS_151.outputPorts[1].configure(name='UpdateReceptor_receptor_result')
PrepareReceptorWS_151.outputPorts[1].configure(datatype='string')
## configure MacroNode output ports
PrepareReceptorWS_151.shrink()
## saving connections for network PrepareReceptor ##
PrepareReceptor_141.macroNetwork.freeze()
PrepareReceptor_141.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_142 = PrepareReceptor_141.macroNetwork.ipNode
input_Ports_142.outputPorts[1].configure(name='Pdb2pqrWS_CheckFileFormat_value')
input_Ports_142.outputPorts[2].configure(name='PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C')
## modifying MacroOutputNode dynamic ports
output_Ports_143 = PrepareReceptor_141.macroNetwork.opNode
output_Ports_143.inputPorts[1].configure(singleConnection='auto')
output_Ports_143.inputPorts[2].configure(singleConnection='auto')
output_Ports_143.inputPorts[1].configure(name='PrepareReceptorWS_UpdateReceptor_receptor_prepared_obj')
output_Ports_143.inputPorts[2].configure(name='PrepareReceptorWS_UpdateReceptor_receptor_result')
PrepareReceptor_141.inputPorts[0].configure(name='Pdb2pqrWS_CheckFileFormat_value')
PrepareReceptor_141.inputPorts[0].configure(datatype='receptor')
PrepareReceptor_141.inputPorts[1].configure(name='PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C')
PrepareReceptor_141.inputPorts[1].configure(datatype='boolean')
## configure MacroNode input ports
PrepareReceptor_141.outputPorts[0].configure(name='PrepareReceptorWS_UpdateReceptor_receptor_prepared_obj')
PrepareReceptor_141.outputPorts[0].configure(datatype='receptor_prepared')
PrepareReceptor_141.outputPorts[1].configure(name='PrepareReceptorWS_UpdateReceptor_receptor_result')
PrepareReceptor_141.outputPorts[1].configure(datatype='string')
## configure MacroNode output ports
PrepareReceptor_141.shrink()
apply(PrepareReceptor_141.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
except:
print "WARNING: failed to restore PrepareReceptor named PrepareReceptor in network self.macroNetwork"
print_exc()
PrepareReceptor_141=None
try:
## saving node ComputeGrids ##
from Adt.Macro.ComputeGrids import ComputeGrids
ComputeGrids_159 = ComputeGrids(constrkw={}, name='ComputeGrids', library=Adt)
self.macroNetwork.addNode(ComputeGrids_159,136,207)
apply(ComputeGrids_159.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
prepareGPF_kryptonite_nbcr_net_163 = ComputeGrids_159.macroNetwork.nodes[3]
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['singlelib'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['r_url'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['zpoints'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['filter_file_url'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['lib'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['ypoints'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['xcenter'].widget.set(r"auto", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['p'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['o'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['zcenter'].widget.set(r"auto", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['v'].widget.set(0, run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['userlib'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['xpoints'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['localRun'].widget.set(0, run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['ycenter'].widget.set(r"auto", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['execPath'].widget.set(r"", run=False)
autogrid_kryptonite_nbcr_net_164 = ComputeGrids_159.macroNetwork.nodes[4]
autogrid_kryptonite_nbcr_net_164.inputPortByName['infile_url'].widget.set(r"", run=False)
autogrid_kryptonite_nbcr_net_164.inputPortByName['l'].widget.set(r"output.glg", run=False)
autogrid_kryptonite_nbcr_net_164.inputPortByName['o'].widget.set(0, run=False)
autogrid_kryptonite_nbcr_net_164.inputPortByName['p'].widget.set(r"", run=False)
autogrid_kryptonite_nbcr_net_164.inputPortByName['localRun'].widget.set(0, run=False)
autogrid_kryptonite_nbcr_net_164.inputPortByName['execPath'].widget.set(r"", run=False)
GetURLFromList_167 = ComputeGrids_159.macroNetwork.nodes[7]
GetURLFromList_167.inputPortByName['ext'].widget.set(r"gpf", run=False)
## saving connections for network ComputeGrids ##
ComputeGrids_159.macroNetwork.freeze()
ComputeGrids_159.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_160 = ComputeGrids_159.macroNetwork.ipNode
input_Ports_160.outputPorts[1].configure(name='GetComputeGridsInputs_ligands')
input_Ports_160.outputPorts[2].configure(name='GetComputeGridsInputs_receptor_pdbqt')
input_Ports_160.outputPorts[3].configure(name='GetComputeGridsInputs_gpf_obj')
## modifying MacroOutputNode dynamic ports
output_Ports_161 = ComputeGrids_159.macroNetwork.opNode
output_Ports_161.inputPorts[1].configure(singleConnection='auto')
output_Ports_161.inputPorts[2].configure(singleConnection='auto')
output_Ports_161.inputPorts[1].configure(name='MakeAutogridResultObj_autogrid_result_obj')
output_Ports_161.inputPorts[2].configure(name='GetMainURLFromList_newurl')
ComputeGrids_159.inputPorts[0].configure(name='GetComputeGridsInputs_ligands')
ComputeGrids_159.inputPorts[0].configure(datatype='LigandDB')
ComputeGrids_159.inputPorts[1].configure(name='GetComputeGridsInputs_receptor_pdbqt')
ComputeGrids_159.inputPorts[1].configure(datatype='receptor_prepared')
ComputeGrids_159.inputPorts[2].configure(name='GetComputeGridsInputs_gpf_obj')
ComputeGrids_159.inputPorts[2].configure(datatype='gpf_template')
## configure MacroNode input ports
ComputeGrids_159.outputPorts[0].configure(name='MakeAutogridResultObj_autogrid_result_obj')
ComputeGrids_159.outputPorts[0].configure(datatype='autogrid_results')
ComputeGrids_159.outputPorts[1].configure(name='GetMainURLFromList_newurl')
ComputeGrids_159.outputPorts[1].configure(datatype='string')
## configure MacroNode output ports
ComputeGrids_159.shrink()
apply(ComputeGrids_159.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
except:
print "WARNING: failed to restore ComputeGrids named ComputeGrids in network self.macroNetwork"
print_exc()
ComputeGrids_159=None
try:
## saving node AutodockVsCSF ##
from Adt.Macro.AutodockVsCSF import AutodockVsCSF
AutodockVsCSF_168 = AutodockVsCSF(constrkw={}, name='AutodockVsCSF', library=Adt)
self.macroNetwork.addNode(AutodockVsCSF_168,234,272)
apply(AutodockVsCSF_168.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
autodock_kryptonite_nbcr_net_172 = AutodockVsCSF_168.macroNetwork.nodes[3]
autodock_kryptonite_nbcr_net_172.inputPortByName['ga_run'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName['lib'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName['filter_file_url'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName['ga_num_evals'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName['sched'].widget.set(r"CSF", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName['ga_num_generations'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName['userlib'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName['ga_pop_size'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName['localRun'].widget.set(0, run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName['email'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName['execPath'].widget.set(r"", run=False)
AutodockSlice_oolitevm_calit2_optiputer_net_175 = AutodockVsCSF_168.macroNetwork.nodes[6]
AutodockSlice_oolitevm_calit2_optiputer_net_175.inputPortByName['execPath'].widget.set(r"", run=False)
AutodockSlice_oolitevm_calit2_optiputer_net_175.inputPortByName['localRun'].widget.set(0, run=False)
AutodockSlice_oolitevm_calit2_optiputer_net_175.inputPortByName['divisor'].widget.set(r"", run=False)
## saving connections for network AutodockVsCSF ##
AutodockVsCSF_168.macroNetwork.freeze()
AutodockVsCSF_168.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_169 = AutodockVsCSF_168.macroNetwork.ipNode
input_Ports_169.outputPorts[1].configure(name='PrepareADVSInputs_ligands')
input_Ports_169.outputPorts[2].configure(name='PrepareADVSInputs_autogrid_results')
input_Ports_169.outputPorts[3].configure(name='PrepareADVSInputs_dpf_template_obj')
## modifying MacroOutputNode dynamic ports
output_Ports_170 = AutodockVsCSF_168.macroNetwork.opNode
output_Ports_170.inputPorts[1].configure(singleConnection='auto')
output_Ports_170.inputPorts[1].configure(name='GetMainURLFromList_newurl')
AutodockVsCSF_168.inputPorts[0].configure(name='PrepareADVSInputs_ligands')
AutodockVsCSF_168.inputPorts[0].configure(datatype='LigandDB')
AutodockVsCSF_168.inputPorts[1].configure(name='PrepareADVSInputs_autogrid_results')
AutodockVsCSF_168.inputPorts[1].configure(datatype='autogrid_results')
AutodockVsCSF_168.inputPorts[2].configure(name='PrepareADVSInputs_dpf_template_obj')
AutodockVsCSF_168.inputPorts[2].configure(datatype='dpf_template')
## configure MacroNode input ports
AutodockVsCSF_168.outputPorts[0].configure(name='GetMainURLFromList_newurl')
AutodockVsCSF_168.outputPorts[0].configure(datatype='string')
## configure MacroNode output ports
AutodockVsCSF_168.shrink()
apply(AutodockVsCSF_168.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
except:
print "WARNING: failed to restore AutodockVsCSF named AutodockVsCSF in network self.macroNetwork"
print_exc()
AutodockVsCSF_168=None
#self.macroNetwork.run()
self.macroNetwork.freeze()
## saving connections for network VirtualScreeningCSF ##
input_Ports_121 = self.macroNetwork.ipNode
if input_Ports_121 is not None and PrepareReceptor_141 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_121, PrepareReceptor_141, "new", "Pdb2pqrWS_CheckFileFormat_value", blocking=True
, splitratio=[0.70852617526621731, 0.39749336046566702])
except:
print "WARNING: failed to restore connection between input_Ports_121 and PrepareReceptor_141 in network self.macroNetwork"
if PrepareReceptor_141 is not None and ComputeGrids_159 is not None:
try:
self.macroNetwork.connectNodes(
PrepareReceptor_141, ComputeGrids_159, "PrepareReceptorWS_UpdateReceptor_receptor_prepared_obj", "GetComputeGridsInputs_receptor_pdbqt", blocking=True
, splitratio=[0.35807693100671723, 0.50862337251735745])
except:
print "WARNING: failed to restore connection between PrepareReceptor_141 and ComputeGrids_159 in network self.macroNetwork"
if input_Ports_121 is not None and ComputeGrids_159 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_121, ComputeGrids_159, "new", "GetComputeGridsInputs_ligands", blocking=True
, splitratio=[0.40102167589221782, 0.6253111040879471])
except:
print "WARNING: failed to restore connection between input_Ports_121 and ComputeGrids_159 in network self.macroNetwork"
if input_Ports_121 is not None and AutodockVsCSF_168 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_121, AutodockVsCSF_168, "ComputeGrids_GetComputeGridsInputs_ligands", "PrepareADVSInputs_ligands", blocking=True
, splitratio=[0.65260935115862417, 0.64296744661832661])
except:
print "WARNING: failed to restore connection between input_Ports_121 and AutodockVsCSF_168 in network self.macroNetwork"
if ComputeGrids_159 is not None and AutodockVsCSF_168 is not None:
try:
self.macroNetwork.connectNodes(
ComputeGrids_159, AutodockVsCSF_168, "MakeAutogridResultObj_autogrid_result_obj", "PrepareADVSInputs_autogrid_results", blocking=True
, splitratio=[0.50054097826587762, 0.55954672420260165])
except:
print "WARNING: failed to restore connection between ComputeGrids_159 and AutodockVsCSF_168 in network self.macroNetwork"
if input_Ports_121 is not None and ComputeGrids_159 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_121, ComputeGrids_159, "new", "GetComputeGridsInputs_gpf_obj", blocking=True
, splitratio=[0.73607423731241384, 0.54225043834950515])
except:
print "WARNING: failed to restore connection between input_Ports_121 and ComputeGrids_159 in network self.macroNetwork"
if input_Ports_121 is not None and AutodockVsCSF_168 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_121, AutodockVsCSF_168, "new", "PrepareADVSInputs_dpf_template_obj", blocking=True
, splitratio=[0.24404719659126095, 0.41822006352735946])
except:
print "WARNING: failed to restore connection between input_Ports_121 and AutodockVsCSF_168 in network self.macroNetwork"
if input_Ports_121 is not None and PrepareReceptor_141 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_121, PrepareReceptor_141, "new", "PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C", blocking=True
, splitratio=[0.73098254809437191, 0.23999050334763958])
except:
print "WARNING: failed to restore connection between input_Ports_121 and PrepareReceptor_141 in network self.macroNetwork"
output_Ports_122 = self.macroNetwork.opNode
if AutodockVsCSF_168 is not None and output_Ports_122 is not None:
try:
self.macroNetwork.connectNodes(
AutodockVsCSF_168, output_Ports_122, "GetMainURLFromList_newurl", "new", blocking=True
, splitratio=[0.55528494083678659, 0.33476142488031579])
except:
print "WARNING: failed to restore connection between AutodockVsCSF_168 and output_Ports_122 in network self.macroNetwork"
self.macroNetwork.runOnNewData.value = False
## modifying MacroInputNode dynamic ports
input_Ports_121 = self.macroNetwork.ipNode
input_Ports_121.outputPorts[1].configure(name='PrepareReceptor_Pdb2pqrWS_CheckFileFormat_value')
input_Ports_121.outputPorts[2].configure(name='ComputeGrids_GetComputeGridsInputs_ligands')
input_Ports_121.outputPorts[3].configure(name='ComputeGrids_GetComputeGridsInputs_gpf_obj')
input_Ports_121.outputPorts[4].configure(name='AutodockVsCSF_PrepareADVSInputs_dpf_template_obj')
input_Ports_121.outputPorts[5].configure(name='PrepareReceptor_PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C')
## modifying MacroOutputNode dynamic ports
output_Ports_122 = self.macroNetwork.opNode
output_Ports_122.inputPorts[1].configure(singleConnection='auto')
output_Ports_122.inputPorts[1].configure(name='AutodockVsCSF_GetMainURLFromList_newurl')
## configure MacroNode input ports
VirtualScreeningCSF_120.inputPorts[0].configure(name='PrepareReceptor_Pdb2pqrWS_CheckFileFormat_value')
VirtualScreeningCSF_120.inputPorts[0].configure(datatype='receptor')
VirtualScreeningCSF_120.inputPorts[1].configure(name='ComputeGrids_GetComputeGridsInputs_ligands')
VirtualScreeningCSF_120.inputPorts[1].configure(datatype='LigandDB')
VirtualScreeningCSF_120.inputPorts[2].configure(name='ComputeGrids_GetComputeGridsInputs_gpf_obj')
VirtualScreeningCSF_120.inputPorts[2].configure(datatype='gpf_template')
VirtualScreeningCSF_120.inputPorts[3].configure(name='AutodockVsCSF_PrepareADVSInputs_dpf_template_obj')
VirtualScreeningCSF_120.inputPorts[3].configure(datatype='dpf_template')
VirtualScreeningCSF_120.inputPorts[4].configure(name='PrepareReceptor_PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C')
VirtualScreeningCSF_120.inputPorts[4].configure(datatype='boolean')
## configure MacroNode output ports
VirtualScreeningCSF_120.outputPorts[0].configure(name='AutodockVsCSF_GetMainURLFromList_newurl')
VirtualScreeningCSF_120.outputPorts[0].configure(datatype='string')
VirtualScreeningCSF_120.shrink()
## reset modifications ##
VirtualScreeningCSF_120.resetTags()
VirtualScreeningCSF_120.buildOriginalList()
try:
## saving node Vina Config File Browser ##
from Vision.StandardNodes import FileBrowserNE
Vina_Config_File_Browser_1 = FileBrowserNE(constrkw={}, name='Vina Config File Browser', library=stdlib)
masterNet.addNode(Vina_Config_File_Browser_1,849,41)
Vina_Config_File_Browser_1.inputPortByName['filename'].widget.set(r"VinaVSlocal_0.1_input/test.config", run=False)
apply(Vina_Config_File_Browser_1.configure, (), {'paramPanelImmediate': 1})
except:
print "WARNING: failed to restore FileBrowserNE named Vina Config File Browser in network masterNet"
print_exc()
Vina_Config_File_Browser_1=None
try:
## saving node PrepareReceptor ##
from Adt.Macro.PrepareReceptor import PrepareReceptor
PrepareReceptor_2 = PrepareReceptor(constrkw={}, name='PrepareReceptor', library=Adt)
masterNet.addNode(PrepareReceptor_2,151,197)
apply(PrepareReceptor_2.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
Pdb2pqrWS_5 = PrepareReceptor_2.macroNetwork.nodes[2]
Pdb2pqrOpalService_ws_nbcr_net_9 = Pdb2pqrWS_5.macroNetwork.nodes[3]
Pdb2pqrOpalService_ws_nbcr_net_9.inputPortByName['noopt'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_9.inputPortByName['phi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_9.inputPortByName['psi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_9.inputPortByName['verbose'].widget.set(1, run=False)
Pdb2pqrOpalService_ws_nbcr_net_9.inputPortByName['chain'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_9.inputPortByName['nodebump'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_9.inputPortByName['chi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_9.inputPortByName['ligand'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_9.inputPortByName['hbond'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_9.inputPortByName['with_ph'].widget.set(r"", run=False)
apply(Pdb2pqrOpalService_ws_nbcr_net_9.inputPortByName['forcefield'].widget.configure, (), {'choices': ('AMBER', 'CHARMM', 'PARSE', 'TYL06')})
def afterAddingToNetwork(self):
masterNet = self.macroNetwork
from NetworkEditor.macros import MacroNode
MacroNode.afterAddingToNetwork(self)
from AutoDockTools.VisionInterface.Adt import Adt
from WebServices.VisionInterface.WSNodes import wslib
from Vision.StandardNodes import stdlib
## building macro network ##
VirtualScreening_0 = self
from traceback import print_exc
from AutoDockTools.VisionInterface.Adt import Adt
from WebServices.VisionInterface.WSNodes import wslib
from Vision.StandardNodes import stdlib
masterNet.getEditor().addLibraryInstance(
wslib, "WebServices.VisionInterface.WSNodes", "wslib")
from WebServices.VisionInterface.WSNodes import addOpalServerAsCategory
try:
addOpalServerAsCategory("http://ws.nbcr.net/opal2", replace=False)
except:
pass
try:
addOpalServerAsCategory("http://kryptonite.nbcr.net/opal2",
replace=False)
except:
pass
try:
## saving node input Ports ##
input_Ports_1 = self.macroNetwork.ipNode
apply(input_Ports_1.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore MacroInputNode named input Ports in network self.macroNetwork"
print_exc()
input_Ports_1 = None
try:
## saving node output Ports ##
output_Ports_2 = self.macroNetwork.opNode
apply(output_Ports_2.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
output_Ports_2.move(217, 346)
except:
print "WARNING: failed to restore MacroOutputNode named output Ports in network self.macroNetwork"
print_exc()
output_Ports_2 = None
try:
## saving node PrepareReceptor ##
from Adt.Macro.PrepareReceptor import PrepareReceptor
PrepareReceptor_3 = PrepareReceptor(constrkw={},
name='PrepareReceptor',
library=Adt)
self.macroNetwork.addNode(PrepareReceptor_3, 96, 114)
apply(PrepareReceptor_3.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
Pdb2pqrWS_6 = PrepareReceptor_3.macroNetwork.nodes[2]
Pdb2pqrOpalService_ws_nbcr_net_10 = Pdb2pqrWS_6.macroNetwork.nodes[
3]
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'noopt'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'phi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'psi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'verbose'].widget.set(1, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'chain'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'nodebump'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'chi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'ligand'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'hbond'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'with_ph'].widget.set(r"", run=False)
apply(
Pdb2pqrOpalService_ws_nbcr_net_10.
inputPortByName['forcefield'].widget.configure, (),
{'choices': ('AMBER', 'CHARMM', 'PARSE', 'TYL06')})
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'forcefield'].widget.set(r"AMBER", run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'clean'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'inId'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'apbs_input'].widget.set(0, run=False)
apply(
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['ffout'].
widget.configure, (),
{'choices': ('AMBER', 'CHARMM', 'PARSE', 'TYL06')})
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'ffout'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'localRun'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'rama'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'execPath'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName[
'assign_only'].widget.set(0, run=False)
GetURLFromList_11 = Pdb2pqrWS_6.macroNetwork.nodes[4]
GetURLFromList_11.inputPortByName['ext'].widget.set(r"pqr",
run=False)
## saving connections for network Pdb2pqrWS ##
Pdb2pqrWS_6.macroNetwork.freeze()
Pdb2pqrWS_6.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_7 = Pdb2pqrWS_6.macroNetwork.ipNode
input_Ports_7.outputPorts[1].configure(
name='CheckFileFormat_value')
## modifying MacroOutputNode dynamic ports
output_Ports_8 = Pdb2pqrWS_6.macroNetwork.opNode
output_Ports_8.inputPorts[1].configure(singleConnection='auto')
output_Ports_8.inputPorts[2].configure(singleConnection='auto')
output_Ports_8.inputPorts[1].configure(
name='UpdateReceptor_receptor_obj')
output_Ports_8.inputPorts[2].configure(
name='UpdateReceptor_pdb2pqr_result')
Pdb2pqrWS_6.inputPorts[0].configure(name='CheckFileFormat_value')
Pdb2pqrWS_6.inputPorts[0].configure(datatype='receptor')
## configure MacroNode input ports
Pdb2pqrWS_6.outputPorts[0].configure(
name='UpdateReceptor_receptor_obj')
Pdb2pqrWS_6.outputPorts[0].configure(datatype='receptor')
Pdb2pqrWS_6.outputPorts[1].configure(
name='UpdateReceptor_pdb2pqr_result')
Pdb2pqrWS_6.outputPorts[1].configure(datatype='string')
## configure MacroNode output ports
Pdb2pqrWS_6.shrink()
PrepareReceptorWS_13 = PrepareReceptor_3.macroNetwork.nodes[3]
PrepareReceptorOpalService_ws_nbcr_net_17 = PrepareReceptorWS_13.macroNetwork.nodes[
3]
PrepareReceptorOpalService_ws_nbcr_net_17.inputPortByName[
'o'].widget.set(r"", run=False)
PrepareReceptorOpalService_ws_nbcr_net_17.inputPortByName[
'v'].widget.set(0, run=False)
PrepareReceptorOpalService_ws_nbcr_net_17.inputPortByName[
'localRun'].widget.set(0, run=False)
PrepareReceptorOpalService_ws_nbcr_net_17.inputPortByName[
'execPath'].widget.set(r"", run=False)
GetURLFromList_18 = PrepareReceptorWS_13.macroNetwork.nodes[4]
GetURLFromList_18.inputPortByName['ext'].widget.set(r"pdbqt",
run=False)
DownloadToFile_19 = PrepareReceptorWS_13.macroNetwork.nodes[5]
DownloadToFile_19.inputPortByName['overwrite'].widget.set(
1, run=False)
## saving connections for network PrepareReceptorWS ##
PrepareReceptorWS_13.macroNetwork.freeze()
PrepareReceptorWS_13.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_14 = PrepareReceptorWS_13.macroNetwork.ipNode
input_Ports_14.outputPorts[1].configure(
name='CheckFileFormat_value')
input_Ports_14.outputPorts[2].configure(
name='PrepareReceptorOpalService_ws_nbcr_net_C')
## modifying MacroOutputNode dynamic ports
output_Ports_15 = PrepareReceptorWS_13.macroNetwork.opNode
output_Ports_15.inputPorts[1].configure(singleConnection='auto')
output_Ports_15.inputPorts[2].configure(singleConnection='auto')
output_Ports_15.inputPorts[1].configure(
name='UpdateReceptor_receptor_prepared_obj')
output_Ports_15.inputPorts[2].configure(
name='UpdateReceptor_receptor_result')
PrepareReceptorWS_13.inputPorts[0].configure(
name='CheckFileFormat_value')
PrepareReceptorWS_13.inputPorts[0].configure(datatype='receptor')
PrepareReceptorWS_13.inputPorts[1].configure(
name='PrepareReceptorOpalService_ws_nbcr_net_C')
PrepareReceptorWS_13.inputPorts[1].configure(datatype='boolean')
## configure MacroNode input ports
PrepareReceptorWS_13.outputPorts[0].configure(
name='UpdateReceptor_receptor_prepared_obj')
PrepareReceptorWS_13.outputPorts[0].configure(
datatype='receptor_prepared')
PrepareReceptorWS_13.outputPorts[1].configure(
name='UpdateReceptor_receptor_result')
PrepareReceptorWS_13.outputPorts[1].configure(datatype='string')
## configure MacroNode output ports
PrepareReceptorWS_13.shrink()
## saving connections for network PrepareReceptor ##
PrepareReceptor_3.macroNetwork.freeze()
PrepareReceptor_3.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_4 = PrepareReceptor_3.macroNetwork.ipNode
input_Ports_4.outputPorts[1].configure(
name='Pdb2pqrWS_CheckFileFormat_value')
input_Ports_4.outputPorts[2].configure(
name=
'PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C')
## modifying MacroOutputNode dynamic ports
output_Ports_5 = PrepareReceptor_3.macroNetwork.opNode
output_Ports_5.inputPorts[1].configure(singleConnection='auto')
output_Ports_5.inputPorts[2].configure(singleConnection='auto')
output_Ports_5.inputPorts[1].configure(
name='PrepareReceptorWS_UpdateReceptor_receptor_prepared_obj')
output_Ports_5.inputPorts[2].configure(
name='PrepareReceptorWS_UpdateReceptor_receptor_result')
PrepareReceptor_3.inputPorts[0].configure(
name='Pdb2pqrWS_CheckFileFormat_value')
PrepareReceptor_3.inputPorts[0].configure(datatype='receptor')
PrepareReceptor_3.inputPorts[1].configure(
name=
'PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C')
PrepareReceptor_3.inputPorts[1].configure(datatype='boolean')
## configure MacroNode input ports
PrepareReceptor_3.outputPorts[0].configure(
name='PrepareReceptorWS_UpdateReceptor_receptor_prepared_obj')
PrepareReceptor_3.outputPorts[0].configure(
datatype='receptor_prepared')
PrepareReceptor_3.outputPorts[1].configure(
name='PrepareReceptorWS_UpdateReceptor_receptor_result')
PrepareReceptor_3.outputPorts[1].configure(datatype='string')
## configure MacroNode output ports
PrepareReceptor_3.shrink()
apply(PrepareReceptor_3.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore PrepareReceptor named PrepareReceptor in network self.macroNetwork"
print_exc()
PrepareReceptor_3 = None
try:
## saving node ComputeGrids ##
from Adt.Macro.ComputeGrids import ComputeGrids
ComputeGrids_21 = ComputeGrids(constrkw={},
name='ComputeGrids',
library=Adt)
self.macroNetwork.addNode(ComputeGrids_21, 187, 205)
apply(ComputeGrids_21.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
prepareGPF_kryptonite_nbcr_net_25 = ComputeGrids_21.macroNetwork.nodes[
3]
prepareGPF_kryptonite_nbcr_net_25.inputPortByName[
'singlelib'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName[
'r_url'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName[
'zpoints'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName[
'filter_file_url'].widget.set(r"", run=False)
apply(
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['lib'].
widget.configure, (), {
'choices':
('sample', 'NCIDS_SC', 'NCI_DS1', 'NCI_DS2', 'oldNCI',
'human_metabolome', 'chembridge_building_blocks',
'drugbank_nutraceutics', 'drugbank_smallmol',
'fda_approved')
})
prepareGPF_kryptonite_nbcr_net_25.inputPortByName[
'lib'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName[
'ypoints'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName[
'xcenter'].widget.set(r"auto", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['p'].widget.set(
r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['o'].widget.set(
r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName[
'zcenter'].widget.set(r"auto", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName['v'].widget.set(
0, run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName[
'userlib'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName[
'xpoints'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName[
'localRun'].widget.set(0, run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName[
'ycenter'].widget.set(r"auto", run=False)
prepareGPF_kryptonite_nbcr_net_25.inputPortByName[
'execPath'].widget.set(r"", run=False)
autogrid_kryptonite_nbcr_net_26 = ComputeGrids_21.macroNetwork.nodes[
4]
autogrid_kryptonite_nbcr_net_26.inputPortByName[
'infile_url'].widget.set(r"", run=False)
autogrid_kryptonite_nbcr_net_26.inputPortByName['l'].widget.set(
r"output.glg", run=False)
autogrid_kryptonite_nbcr_net_26.inputPortByName['o'].widget.set(
0, run=False)
autogrid_kryptonite_nbcr_net_26.inputPortByName['p'].widget.set(
r"", run=False)
autogrid_kryptonite_nbcr_net_26.inputPortByName[
'localRun'].widget.set(0, run=False)
autogrid_kryptonite_nbcr_net_26.inputPortByName[
'execPath'].widget.set(r"", run=False)
GetURLFromList_29 = ComputeGrids_21.macroNetwork.nodes[7]
GetURLFromList_29.inputPortByName['ext'].widget.set(r"gpf",
run=False)
## saving connections for network ComputeGrids ##
ComputeGrids_21.macroNetwork.freeze()
ComputeGrids_21.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_22 = ComputeGrids_21.macroNetwork.ipNode
input_Ports_22.outputPorts[1].configure(
name='GetComputeGridsInputs_ligands')
input_Ports_22.outputPorts[2].configure(
name='GetComputeGridsInputs_receptor_pdbqt')
input_Ports_22.outputPorts[3].configure(
name='GetComputeGridsInputs_gpf_obj')
## modifying MacroOutputNode dynamic ports
output_Ports_23 = ComputeGrids_21.macroNetwork.opNode
output_Ports_23.inputPorts[1].configure(singleConnection='auto')
output_Ports_23.inputPorts[2].configure(singleConnection='auto')
output_Ports_23.inputPorts[1].configure(
name='MakeAutogridResultObj_autogrid_result_obj')
output_Ports_23.inputPorts[2].configure(
name='GetMainURLFromList_newurl')
ComputeGrids_21.inputPorts[0].configure(
name='GetComputeGridsInputs_ligands')
ComputeGrids_21.inputPorts[0].configure(datatype='LigandDB')
ComputeGrids_21.inputPorts[1].configure(
name='GetComputeGridsInputs_receptor_pdbqt')
ComputeGrids_21.inputPorts[1].configure(
datatype='receptor_prepared')
ComputeGrids_21.inputPorts[2].configure(
name='GetComputeGridsInputs_gpf_obj')
ComputeGrids_21.inputPorts[2].configure(datatype='gpf_template')
## configure MacroNode input ports
ComputeGrids_21.outputPorts[0].configure(
name='MakeAutogridResultObj_autogrid_result_obj')
ComputeGrids_21.outputPorts[0].configure(
datatype='autogrid_results')
ComputeGrids_21.outputPorts[1].configure(
name='GetMainURLFromList_newurl')
ComputeGrids_21.outputPorts[1].configure(datatype='string')
## configure MacroNode output ports
ComputeGrids_21.shrink()
apply(ComputeGrids_21.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore ComputeGrids named ComputeGrids in network self.macroNetwork"
print_exc()
ComputeGrids_21 = None
try:
## saving node AutodockVS ##
from Adt.Macro.AutodockVS import AutodockVS
AutodockVS_30 = AutodockVS(constrkw={},
name='AutodockVS',
library=Adt)
self.macroNetwork.addNode(AutodockVS_30, 234, 289)
apply(AutodockVS_30.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
autodock_kryptonite_nbcr_net_34 = AutodockVS_30.macroNetwork.nodes[
3]
autodock_kryptonite_nbcr_net_34.inputPortByName[
'ga_run'].widget.set(r"", run=False)
apply(
autodock_kryptonite_nbcr_net_34.inputPortByName['lib'].widget.
configure, (), {
'choices':
('sample', 'NCIDS_SC', 'NCI_DS1', 'NCI_DS2',
'human_metabolome', 'chembridge_building_blocks',
'drugbank_nutraceutics', 'drugbank_smallmol',
'fda_approved')
})
autodock_kryptonite_nbcr_net_34.inputPortByName['lib'].widget.set(
r"", run=False)
autodock_kryptonite_nbcr_net_34.inputPortByName[
'filter_file_url'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_34.inputPortByName[
'ga_num_evals'].widget.set(r"", run=False)
apply(
autodock_kryptonite_nbcr_net_34.inputPortByName['sched'].
widget.configure, (), {'choices': ('SGE', 'CSF')})
autodock_kryptonite_nbcr_net_34.inputPortByName[
'sched'].widget.set(r"SGE", run=False)
autodock_kryptonite_nbcr_net_34.inputPortByName[
'ga_num_generations'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_34.inputPortByName[
'userlib'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_34.inputPortByName[
'ga_pop_size'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_34.inputPortByName[
'localRun'].widget.set(0, run=False)
autodock_kryptonite_nbcr_net_34.inputPortByName[
'email'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_34.inputPortByName[
'execPath'].widget.set(r"", run=False)
## saving connections for network AutodockVS ##
AutodockVS_30.macroNetwork.freeze()
AutodockVS_30.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_31 = AutodockVS_30.macroNetwork.ipNode
input_Ports_31.outputPorts[1].configure(
name='PrepareADVSInputs_ligands')
input_Ports_31.outputPorts[2].configure(
name='PrepareADVSInputs_autogrid_results')
input_Ports_31.outputPorts[3].configure(
name='PrepareADVSInputs_dpf_template_obj')
## modifying MacroOutputNode dynamic ports
output_Ports_32 = AutodockVS_30.macroNetwork.opNode
output_Ports_32.inputPorts[1].configure(singleConnection='auto')
output_Ports_32.inputPorts[1].configure(
name='GetMainURLFromList_newurl')
AutodockVS_30.inputPorts[0].configure(
name='PrepareADVSInputs_ligands')
AutodockVS_30.inputPorts[0].configure(datatype='LigandDB')
AutodockVS_30.inputPorts[1].configure(
name='PrepareADVSInputs_autogrid_results')
AutodockVS_30.inputPorts[1].configure(datatype='autogrid_results')
AutodockVS_30.inputPorts[2].configure(
name='PrepareADVSInputs_dpf_template_obj')
AutodockVS_30.inputPorts[2].configure(datatype='dpf_template')
## configure MacroNode input ports
AutodockVS_30.outputPorts[0].configure(
name='GetMainURLFromList_newurl')
AutodockVS_30.outputPorts[0].configure(datatype='string')
## configure MacroNode output ports
AutodockVS_30.shrink()
apply(AutodockVS_30.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore AutodockVS named AutodockVS in network self.macroNetwork"
print_exc()
AutodockVS_30 = None
#self.macroNetwork.run()
self.macroNetwork.freeze()
## saving connections for network VirtualScreening ##
input_Ports_1 = self.macroNetwork.ipNode
if input_Ports_1 is not None and PrepareReceptor_3 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_1,
PrepareReceptor_3,
"new",
"Pdb2pqrWS_CheckFileFormat_value",
blocking=True,
splitratio=[0.73953989601548642, 0.35343455296743803])
except:
print "WARNING: failed to restore connection between input_Ports_1 and PrepareReceptor_3 in network self.macroNetwork"
if input_Ports_1 is not None and ComputeGrids_21 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_1,
ComputeGrids_21,
"new",
"GetComputeGridsInputs_ligands",
blocking=True,
splitratio=[0.46529144721861959, 0.40210922169933605])
except:
print "WARNING: failed to restore connection between input_Ports_1 and ComputeGrids_21 in network self.macroNetwork"
if input_Ports_1 is not None and AutodockVS_30 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_1,
AutodockVS_30,
"ComputeGrids_GetComputeGridsInputs_ligands",
"PrepareADVSInputs_ligands",
blocking=True,
splitratio=[0.48337865988456058, 0.41105508936996049])
except:
print "WARNING: failed to restore connection between input_Ports_1 and AutodockVS_30 in network self.macroNetwork"
if PrepareReceptor_3 is not None and ComputeGrids_21 is not None:
try:
self.macroNetwork.connectNodes(
PrepareReceptor_3,
ComputeGrids_21,
"PrepareReceptorWS_UpdateReceptor_receptor_prepared_obj",
"GetComputeGridsInputs_receptor_pdbqt",
blocking=True,
splitratio=[0.32656364590133868, 0.43316260938324158])
except:
print "WARNING: failed to restore connection between PrepareReceptor_3 and ComputeGrids_21 in network self.macroNetwork"
if ComputeGrids_21 is not None and AutodockVS_30 is not None:
try:
self.macroNetwork.connectNodes(
ComputeGrids_21,
AutodockVS_30,
"MakeAutogridResultObj_autogrid_result_obj",
"PrepareADVSInputs_autogrid_results",
blocking=True,
splitratio=[0.25195726140883218, 0.37435524480319915])
except:
print "WARNING: failed to restore connection between ComputeGrids_21 and AutodockVS_30 in network self.macroNetwork"
if input_Ports_1 is not None and ComputeGrids_21 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_1,
ComputeGrids_21,
"new",
"GetComputeGridsInputs_gpf_obj",
blocking=True,
splitratio=[0.3610566319618409, 0.20507643166097597])
except:
print "WARNING: failed to restore connection between input_Ports_1 and ComputeGrids_21 in network self.macroNetwork"
if input_Ports_1 is not None and AutodockVS_30 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_1,
AutodockVS_30,
"new",
"PrepareADVSInputs_dpf_template_obj",
blocking=True,
splitratio=[0.41221000935616448, 0.71284031297323347])
except:
print "WARNING: failed to restore connection between input_Ports_1 and AutodockVS_30 in network self.macroNetwork"
output_Ports_2 = self.macroNetwork.opNode
if AutodockVS_30 is not None and output_Ports_2 is not None:
try:
self.macroNetwork.connectNodes(
AutodockVS_30,
output_Ports_2,
"GetMainURLFromList_newurl",
"new",
blocking=True,
splitratio=[0.28632220295352073, 0.59933112675886213])
except:
print "WARNING: failed to restore connection between AutodockVS_30 and output_Ports_2 in network self.macroNetwork"
if input_Ports_1 is not None and PrepareReceptor_3 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_1,
PrepareReceptor_3,
"new",
"PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C",
blocking=True,
splitratio=[0.66210822612399844, 0.69280049494960727])
except:
print "WARNING: failed to restore connection between input_Ports_1 and PrepareReceptor_3 in network self.macroNetwork"
self.macroNetwork.runOnNewData.value = False
## modifying MacroInputNode dynamic ports
input_Ports_1 = self.macroNetwork.ipNode
input_Ports_1.outputPorts[1].configure(
name='PrepareReceptor_Pdb2pqrWS_CheckFileFormat_value')
input_Ports_1.outputPorts[2].configure(
name='ComputeGrids_GetComputeGridsInputs_ligands')
input_Ports_1.outputPorts[3].configure(
name='ComputeGrids_GetComputeGridsInputs_gpf_obj')
input_Ports_1.outputPorts[4].configure(
name='AutodockVS_PrepareADVSInputs_dpf_template_obj')
input_Ports_1.outputPorts[5].configure(
name=
'PrepareReceptor_PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C'
)
## modifying MacroOutputNode dynamic ports
output_Ports_2 = self.macroNetwork.opNode
output_Ports_2.inputPorts[1].configure(singleConnection='auto')
output_Ports_2.inputPorts[1].configure(
name='AutodockVS_GetMainURLFromList_newurl')
## configure MacroNode input ports
VirtualScreening_0.inputPorts[0].configure(
name='PrepareReceptor_Pdb2pqrWS_CheckFileFormat_value')
VirtualScreening_0.inputPorts[0].configure(datatype='receptor')
VirtualScreening_0.inputPorts[1].configure(
name='ComputeGrids_GetComputeGridsInputs_ligands')
VirtualScreening_0.inputPorts[1].configure(datatype='LigandDB')
VirtualScreening_0.inputPorts[2].configure(
name='ComputeGrids_GetComputeGridsInputs_gpf_obj')
VirtualScreening_0.inputPorts[2].configure(datatype='gpf_template')
VirtualScreening_0.inputPorts[3].configure(
name='AutodockVS_PrepareADVSInputs_dpf_template_obj')
VirtualScreening_0.inputPorts[3].configure(datatype='dpf_template')
VirtualScreening_0.inputPorts[4].configure(
name=
'PrepareReceptor_PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C'
)
VirtualScreening_0.inputPorts[4].configure(datatype='boolean')
## configure MacroNode output ports
VirtualScreening_0.outputPorts[0].configure(
name='AutodockVS_GetMainURLFromList_newurl')
VirtualScreening_0.outputPorts[0].configure(datatype='string')
VirtualScreening_0.shrink()
## reset modifications ##
VirtualScreening_0.resetTags()
VirtualScreening_0.buildOriginalList()
name='Vina Config File Browser',
library=stdlib)
masterNet.addNode(Vina_Config_File_Browser_2, 798, 32)
Vina_Config_File_Browser_2.inputPortByName['filename'].widget.set(
r"VinaVSpublic_0.1_input/test.config", run=False)
apply(Vina_Config_File_Browser_2.configure, (), {'paramPanelImmediate': 1})
except:
print "WARNING: failed to restore FileBrowserNE named Vina Config File Browser in network masterNet"
print_exc()
Vina_Config_File_Browser_2 = None
try:
## saving node PrepareReceptor ##
from Adt.Macro.PrepareReceptor import PrepareReceptor
PrepareReceptor_3 = PrepareReceptor(constrkw={},
name='PrepareReceptor',
library=Adt)
masterNet.addNode(PrepareReceptor_3, 151, 197)
apply(PrepareReceptor_3.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
Pdb2pqrWS_6 = PrepareReceptor_3.macroNetwork.nodes[2]
Pdb2pqrOpalService_ws_nbcr_net_10 = Pdb2pqrWS_6.macroNetwork.nodes[3]
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['noopt'].widget.set(
0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['phi'].widget.set(
0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['psi'].widget.set(
0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_10.inputPortByName['verbose'].widget.set(
masterNet.getEditor().addLibraryInstance(
wslib, "WebServices.VisionInterface.WSNodes", "wslib")
masterNet.getEditor().addLibraryInstance(stdlib, "Vision.StandardNodes",
"stdlib")
from WebServices.VisionInterface.WSNodes import addOpalServerAsCategory
try:
addOpalServerAsCategory("http://ws.nbcr.net/opal2", replace=False)
except:
pass
try:
## saving node PrepareReceptor2 ##
from Adt.Macro.PrepareReceptor import PrepareReceptor
PrepareReceptor2_0 = PrepareReceptor(constrkw={},
name='PrepareReceptor2',
library=Adt)
masterNet.addNode(PrepareReceptor2_0, 301, 206)
apply(PrepareReceptor2_0.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
Pdb2pqrWS_3 = PrepareReceptor2_0.macroNetwork.nodes[2]
Pdb2pqrOpalService_ws_nbcr_net_7 = Pdb2pqrWS_3.macroNetwork.nodes[3]
Pdb2pqrOpalService_ws_nbcr_net_7.inputPortByName['noopt'].widget.set(
0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_7.inputPortByName['phi'].widget.set(
0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_7.inputPortByName['psi'].widget.set(
0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_7.inputPortByName['verbose'].widget.set(
masterNet.getEditor().addLibraryInstance(Adt,"AutoDockTools.VisionInterface.Adt", "Adt")
masterNet.getEditor().addLibraryInstance(wslib,"WebServices.VisionInterface.WSNodes", "wslib")
masterNet.getEditor().addLibraryInstance(stdlib,"Vision.StandardNodes", "stdlib")
from WebServices.VisionInterface.WSNodes import addOpalServerAsCategory
try:
addOpalServerAsCategory("http://ws.nbcr.net/opal2", replace=False)
except:
pass
try:
## saving node PrepareReceptor2 ##
from Adt.Macro.PrepareReceptor import PrepareReceptor
PrepareReceptor2_0 = PrepareReceptor(constrkw={}, name='PrepareReceptor2', library=Adt)
masterNet.addNode(PrepareReceptor2_0,301,206)
apply(PrepareReceptor2_0.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
Pdb2pqrWS_3 = PrepareReceptor2_0.macroNetwork.nodes[2]
Pdb2pqrOpalService_ws_nbcr_net_7 = Pdb2pqrWS_3.macroNetwork.nodes[3]
Pdb2pqrOpalService_ws_nbcr_net_7.inputPortByName['noopt'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_7.inputPortByName['phi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_7.inputPortByName['psi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_7.inputPortByName['verbose'].widget.set(1, run=False)
Pdb2pqrOpalService_ws_nbcr_net_7.inputPortByName['chain'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_7.inputPortByName['nodebump'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_7.inputPortByName['chi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_7.inputPortByName['ligand'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_7.inputPortByName['hbond'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_7.inputPortByName['with_ph'].widget.set(r"", run=False)
apply(Pdb2pqrOpalService_ws_nbcr_net_7.inputPortByName['forcefield'].widget.configure, (), {'choices': ('AMBER', 'CHARMM', 'PARSE', 'TYL06')})
def afterAddingToNetwork(self):
masterNet = self.macroNetwork
from NetworkEditor.macros import MacroNode
MacroNode.afterAddingToNetwork(self)
from AutoDockTools.VisionInterface.Adt import Adt
from WebServices.VisionInterface.WSNodes import wslib
from Vision.StandardNodes import stdlib
## building macro network ##
VirtualScreeningCSF_120 = self
from traceback import print_exc
from AutoDockTools.VisionInterface.Adt import Adt
from WebServices.VisionInterface.WSNodes import wslib
from Vision.StandardNodes import stdlib
masterNet.getEditor().addLibraryInstance(
wslib, "WebServices.VisionInterface.WSNodes", "wslib")
from WebServices.VisionInterface.WSNodes import addOpalServerAsCategory
try:
addOpalServerAsCategory("http://ws.nbcr.net/opal2", replace=False)
except:
pass
try:
addOpalServerAsCategory(
"http://oolitevm.calit2.optiputer.net/opal2", replace=False)
except:
pass
try:
addOpalServerAsCategory("http://kryptonite.nbcr.net/opal2",
replace=False)
except:
pass
try:
## saving node input Ports ##
input_Ports_121 = self.macroNetwork.ipNode
apply(input_Ports_121.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore MacroInputNode named input Ports in network self.macroNetwork"
print_exc()
input_Ports_121 = None
try:
## saving node output Ports ##
output_Ports_122 = self.macroNetwork.opNode
apply(output_Ports_122.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
output_Ports_122.move(217, 330)
except:
print "WARNING: failed to restore MacroOutputNode named output Ports in network self.macroNetwork"
print_exc()
output_Ports_122 = None
try:
## saving node PrepareReceptor ##
from Adt.Macro.PrepareReceptor import PrepareReceptor
PrepareReceptor_141 = PrepareReceptor(constrkw={},
name='PrepareReceptor',
library=Adt)
self.macroNetwork.addNode(PrepareReceptor_141, 115, 96)
apply(PrepareReceptor_141.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
Pdb2pqrWS_144 = PrepareReceptor_141.macroNetwork.nodes[2]
Pdb2pqrOpalService_ws_nbcr_net_148 = Pdb2pqrWS_144.macroNetwork.nodes[
3]
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'noopt'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'phi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'psi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'verbose'].widget.set(1, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'chain'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'nodebump'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'chi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'ligand'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'hbond'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'with_ph'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'forcefield'].widget.set(r"AMBER", run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'clean'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'inId'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'apbs_input'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'ffout'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'localRun'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'rama'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'execPath'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_148.inputPortByName[
'assign_only'].widget.set(0, run=False)
GetURLFromList_149 = Pdb2pqrWS_144.macroNetwork.nodes[4]
GetURLFromList_149.inputPortByName['ext'].widget.set(r"pqr",
run=False)
## saving connections for network Pdb2pqrWS ##
Pdb2pqrWS_144.macroNetwork.freeze()
Pdb2pqrWS_144.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_145 = Pdb2pqrWS_144.macroNetwork.ipNode
input_Ports_145.outputPorts[1].configure(
name='CheckFileFormat_value')
## modifying MacroOutputNode dynamic ports
output_Ports_146 = Pdb2pqrWS_144.macroNetwork.opNode
output_Ports_146.inputPorts[1].configure(singleConnection='auto')
output_Ports_146.inputPorts[2].configure(singleConnection='auto')
output_Ports_146.inputPorts[1].configure(
name='UpdateReceptor_receptor_obj')
output_Ports_146.inputPorts[2].configure(
name='UpdateReceptor_pdb2pqr_result')
Pdb2pqrWS_144.inputPorts[0].configure(name='CheckFileFormat_value')
Pdb2pqrWS_144.inputPorts[0].configure(datatype='receptor')
## configure MacroNode input ports
Pdb2pqrWS_144.outputPorts[0].configure(
name='UpdateReceptor_receptor_obj')
Pdb2pqrWS_144.outputPorts[0].configure(datatype='receptor')
Pdb2pqrWS_144.outputPorts[1].configure(
name='UpdateReceptor_pdb2pqr_result')
Pdb2pqrWS_144.outputPorts[1].configure(datatype='string')
## configure MacroNode output ports
Pdb2pqrWS_144.shrink()
PrepareReceptorWS_151 = PrepareReceptor_141.macroNetwork.nodes[3]
PrepareReceptorOpalService_ws_nbcr_net_155 = PrepareReceptorWS_151.macroNetwork.nodes[
3]
PrepareReceptorOpalService_ws_nbcr_net_155.inputPortByName[
'o'].widget.set(r"", run=False)
PrepareReceptorOpalService_ws_nbcr_net_155.inputPortByName[
'v'].widget.set(0, run=False)
PrepareReceptorOpalService_ws_nbcr_net_155.inputPortByName[
'localRun'].widget.set(0, run=False)
PrepareReceptorOpalService_ws_nbcr_net_155.inputPortByName[
'execPath'].widget.set(r"", run=False)
GetURLFromList_156 = PrepareReceptorWS_151.macroNetwork.nodes[4]
GetURLFromList_156.inputPortByName['ext'].widget.set(r"pdbqt",
run=False)
DownloadToFile_157 = PrepareReceptorWS_151.macroNetwork.nodes[5]
DownloadToFile_157.inputPortByName['overwrite'].widget.set(
1, run=False)
## saving connections for network PrepareReceptorWS ##
PrepareReceptorWS_151.macroNetwork.freeze()
PrepareReceptorWS_151.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_152 = PrepareReceptorWS_151.macroNetwork.ipNode
input_Ports_152.outputPorts[1].configure(
name='CheckFileFormat_value')
input_Ports_152.outputPorts[2].configure(
name='PrepareReceptorOpalService_ws_nbcr_net_C')
## modifying MacroOutputNode dynamic ports
output_Ports_153 = PrepareReceptorWS_151.macroNetwork.opNode
output_Ports_153.inputPorts[1].configure(singleConnection='auto')
output_Ports_153.inputPorts[2].configure(singleConnection='auto')
output_Ports_153.inputPorts[1].configure(
name='UpdateReceptor_receptor_prepared_obj')
output_Ports_153.inputPorts[2].configure(
name='UpdateReceptor_receptor_result')
PrepareReceptorWS_151.inputPorts[0].configure(
name='CheckFileFormat_value')
PrepareReceptorWS_151.inputPorts[0].configure(datatype='receptor')
PrepareReceptorWS_151.inputPorts[1].configure(
name='PrepareReceptorOpalService_ws_nbcr_net_C')
PrepareReceptorWS_151.inputPorts[1].configure(datatype='boolean')
## configure MacroNode input ports
PrepareReceptorWS_151.outputPorts[0].configure(
name='UpdateReceptor_receptor_prepared_obj')
PrepareReceptorWS_151.outputPorts[0].configure(
datatype='receptor_prepared')
PrepareReceptorWS_151.outputPorts[1].configure(
name='UpdateReceptor_receptor_result')
PrepareReceptorWS_151.outputPorts[1].configure(datatype='string')
## configure MacroNode output ports
PrepareReceptorWS_151.shrink()
## saving connections for network PrepareReceptor ##
PrepareReceptor_141.macroNetwork.freeze()
PrepareReceptor_141.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_142 = PrepareReceptor_141.macroNetwork.ipNode
input_Ports_142.outputPorts[1].configure(
name='Pdb2pqrWS_CheckFileFormat_value')
input_Ports_142.outputPorts[2].configure(
name=
'PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C')
## modifying MacroOutputNode dynamic ports
output_Ports_143 = PrepareReceptor_141.macroNetwork.opNode
output_Ports_143.inputPorts[1].configure(singleConnection='auto')
output_Ports_143.inputPorts[2].configure(singleConnection='auto')
output_Ports_143.inputPorts[1].configure(
name='PrepareReceptorWS_UpdateReceptor_receptor_prepared_obj')
output_Ports_143.inputPorts[2].configure(
name='PrepareReceptorWS_UpdateReceptor_receptor_result')
PrepareReceptor_141.inputPorts[0].configure(
name='Pdb2pqrWS_CheckFileFormat_value')
PrepareReceptor_141.inputPorts[0].configure(datatype='receptor')
PrepareReceptor_141.inputPorts[1].configure(
name=
'PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C')
PrepareReceptor_141.inputPorts[1].configure(datatype='boolean')
## configure MacroNode input ports
PrepareReceptor_141.outputPorts[0].configure(
name='PrepareReceptorWS_UpdateReceptor_receptor_prepared_obj')
PrepareReceptor_141.outputPorts[0].configure(
datatype='receptor_prepared')
PrepareReceptor_141.outputPorts[1].configure(
name='PrepareReceptorWS_UpdateReceptor_receptor_result')
PrepareReceptor_141.outputPorts[1].configure(datatype='string')
## configure MacroNode output ports
PrepareReceptor_141.shrink()
apply(PrepareReceptor_141.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore PrepareReceptor named PrepareReceptor in network self.macroNetwork"
print_exc()
PrepareReceptor_141 = None
try:
## saving node ComputeGrids ##
from Adt.Macro.ComputeGrids import ComputeGrids
ComputeGrids_159 = ComputeGrids(constrkw={},
name='ComputeGrids',
library=Adt)
self.macroNetwork.addNode(ComputeGrids_159, 136, 207)
apply(ComputeGrids_159.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
prepareGPF_kryptonite_nbcr_net_163 = ComputeGrids_159.macroNetwork.nodes[
3]
prepareGPF_kryptonite_nbcr_net_163.inputPortByName[
'singlelib'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName[
'r_url'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName[
'zpoints'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName[
'filter_file_url'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName[
'lib'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName[
'ypoints'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName[
'xcenter'].widget.set(r"auto", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['p'].widget.set(
r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['o'].widget.set(
r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName[
'zcenter'].widget.set(r"auto", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName['v'].widget.set(
0, run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName[
'userlib'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName[
'xpoints'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName[
'localRun'].widget.set(0, run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName[
'ycenter'].widget.set(r"auto", run=False)
prepareGPF_kryptonite_nbcr_net_163.inputPortByName[
'execPath'].widget.set(r"", run=False)
autogrid_kryptonite_nbcr_net_164 = ComputeGrids_159.macroNetwork.nodes[
4]
autogrid_kryptonite_nbcr_net_164.inputPortByName[
'infile_url'].widget.set(r"", run=False)
autogrid_kryptonite_nbcr_net_164.inputPortByName['l'].widget.set(
r"output.glg", run=False)
autogrid_kryptonite_nbcr_net_164.inputPortByName['o'].widget.set(
0, run=False)
autogrid_kryptonite_nbcr_net_164.inputPortByName['p'].widget.set(
r"", run=False)
autogrid_kryptonite_nbcr_net_164.inputPortByName[
'localRun'].widget.set(0, run=False)
autogrid_kryptonite_nbcr_net_164.inputPortByName[
'execPath'].widget.set(r"", run=False)
GetURLFromList_167 = ComputeGrids_159.macroNetwork.nodes[7]
GetURLFromList_167.inputPortByName['ext'].widget.set(r"gpf",
run=False)
## saving connections for network ComputeGrids ##
ComputeGrids_159.macroNetwork.freeze()
ComputeGrids_159.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_160 = ComputeGrids_159.macroNetwork.ipNode
input_Ports_160.outputPorts[1].configure(
name='GetComputeGridsInputs_ligands')
input_Ports_160.outputPorts[2].configure(
name='GetComputeGridsInputs_receptor_pdbqt')
input_Ports_160.outputPorts[3].configure(
name='GetComputeGridsInputs_gpf_obj')
## modifying MacroOutputNode dynamic ports
output_Ports_161 = ComputeGrids_159.macroNetwork.opNode
output_Ports_161.inputPorts[1].configure(singleConnection='auto')
output_Ports_161.inputPorts[2].configure(singleConnection='auto')
output_Ports_161.inputPorts[1].configure(
name='MakeAutogridResultObj_autogrid_result_obj')
output_Ports_161.inputPorts[2].configure(
name='GetMainURLFromList_newurl')
ComputeGrids_159.inputPorts[0].configure(
name='GetComputeGridsInputs_ligands')
ComputeGrids_159.inputPorts[0].configure(datatype='LigandDB')
ComputeGrids_159.inputPorts[1].configure(
name='GetComputeGridsInputs_receptor_pdbqt')
ComputeGrids_159.inputPorts[1].configure(
datatype='receptor_prepared')
ComputeGrids_159.inputPorts[2].configure(
name='GetComputeGridsInputs_gpf_obj')
ComputeGrids_159.inputPorts[2].configure(datatype='gpf_template')
## configure MacroNode input ports
ComputeGrids_159.outputPorts[0].configure(
name='MakeAutogridResultObj_autogrid_result_obj')
ComputeGrids_159.outputPorts[0].configure(
datatype='autogrid_results')
ComputeGrids_159.outputPorts[1].configure(
name='GetMainURLFromList_newurl')
ComputeGrids_159.outputPorts[1].configure(datatype='string')
## configure MacroNode output ports
ComputeGrids_159.shrink()
apply(ComputeGrids_159.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore ComputeGrids named ComputeGrids in network self.macroNetwork"
print_exc()
ComputeGrids_159 = None
try:
## saving node AutodockVsCSF ##
from Adt.Macro.AutodockVsCSF import AutodockVsCSF
AutodockVsCSF_168 = AutodockVsCSF(constrkw={},
name='AutodockVsCSF',
library=Adt)
self.macroNetwork.addNode(AutodockVsCSF_168, 234, 272)
apply(AutodockVsCSF_168.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
autodock_kryptonite_nbcr_net_172 = AutodockVsCSF_168.macroNetwork.nodes[
3]
autodock_kryptonite_nbcr_net_172.inputPortByName[
'ga_run'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName['lib'].widget.set(
r"", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName[
'filter_file_url'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName[
'ga_num_evals'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName[
'sched'].widget.set(r"CSF", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName[
'ga_num_generations'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName[
'userlib'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName[
'ga_pop_size'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName[
'localRun'].widget.set(0, run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName[
'email'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_172.inputPortByName[
'execPath'].widget.set(r"", run=False)
AutodockSlice_oolitevm_calit2_optiputer_net_175 = AutodockVsCSF_168.macroNetwork.nodes[
6]
AutodockSlice_oolitevm_calit2_optiputer_net_175.inputPortByName[
'execPath'].widget.set(r"", run=False)
AutodockSlice_oolitevm_calit2_optiputer_net_175.inputPortByName[
'localRun'].widget.set(0, run=False)
AutodockSlice_oolitevm_calit2_optiputer_net_175.inputPortByName[
'divisor'].widget.set(r"", run=False)
## saving connections for network AutodockVsCSF ##
AutodockVsCSF_168.macroNetwork.freeze()
AutodockVsCSF_168.macroNetwork.unfreeze()
## modifying MacroInputNode dynamic ports
input_Ports_169 = AutodockVsCSF_168.macroNetwork.ipNode
input_Ports_169.outputPorts[1].configure(
name='PrepareADVSInputs_ligands')
input_Ports_169.outputPorts[2].configure(
name='PrepareADVSInputs_autogrid_results')
input_Ports_169.outputPorts[3].configure(
name='PrepareADVSInputs_dpf_template_obj')
## modifying MacroOutputNode dynamic ports
output_Ports_170 = AutodockVsCSF_168.macroNetwork.opNode
output_Ports_170.inputPorts[1].configure(singleConnection='auto')
output_Ports_170.inputPorts[1].configure(
name='GetMainURLFromList_newurl')
AutodockVsCSF_168.inputPorts[0].configure(
name='PrepareADVSInputs_ligands')
AutodockVsCSF_168.inputPorts[0].configure(datatype='LigandDB')
AutodockVsCSF_168.inputPorts[1].configure(
name='PrepareADVSInputs_autogrid_results')
AutodockVsCSF_168.inputPorts[1].configure(
datatype='autogrid_results')
AutodockVsCSF_168.inputPorts[2].configure(
name='PrepareADVSInputs_dpf_template_obj')
AutodockVsCSF_168.inputPorts[2].configure(datatype='dpf_template')
## configure MacroNode input ports
AutodockVsCSF_168.outputPorts[0].configure(
name='GetMainURLFromList_newurl')
AutodockVsCSF_168.outputPorts[0].configure(datatype='string')
## configure MacroNode output ports
AutodockVsCSF_168.shrink()
apply(AutodockVsCSF_168.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore AutodockVsCSF named AutodockVsCSF in network self.macroNetwork"
print_exc()
AutodockVsCSF_168 = None
#self.macroNetwork.run()
self.macroNetwork.freeze()
## saving connections for network VirtualScreeningCSF ##
input_Ports_121 = self.macroNetwork.ipNode
if input_Ports_121 is not None and PrepareReceptor_141 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_121,
PrepareReceptor_141,
"new",
"Pdb2pqrWS_CheckFileFormat_value",
blocking=True,
splitratio=[0.70852617526621731, 0.39749336046566702])
except:
print "WARNING: failed to restore connection between input_Ports_121 and PrepareReceptor_141 in network self.macroNetwork"
if PrepareReceptor_141 is not None and ComputeGrids_159 is not None:
try:
self.macroNetwork.connectNodes(
PrepareReceptor_141,
ComputeGrids_159,
"PrepareReceptorWS_UpdateReceptor_receptor_prepared_obj",
"GetComputeGridsInputs_receptor_pdbqt",
blocking=True,
splitratio=[0.35807693100671723, 0.50862337251735745])
except:
print "WARNING: failed to restore connection between PrepareReceptor_141 and ComputeGrids_159 in network self.macroNetwork"
if input_Ports_121 is not None and ComputeGrids_159 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_121,
ComputeGrids_159,
"new",
"GetComputeGridsInputs_ligands",
blocking=True,
splitratio=[0.40102167589221782, 0.6253111040879471])
except:
print "WARNING: failed to restore connection between input_Ports_121 and ComputeGrids_159 in network self.macroNetwork"
if input_Ports_121 is not None and AutodockVsCSF_168 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_121,
AutodockVsCSF_168,
"ComputeGrids_GetComputeGridsInputs_ligands",
"PrepareADVSInputs_ligands",
blocking=True,
splitratio=[0.65260935115862417, 0.64296744661832661])
except:
print "WARNING: failed to restore connection between input_Ports_121 and AutodockVsCSF_168 in network self.macroNetwork"
if ComputeGrids_159 is not None and AutodockVsCSF_168 is not None:
try:
self.macroNetwork.connectNodes(
ComputeGrids_159,
AutodockVsCSF_168,
"MakeAutogridResultObj_autogrid_result_obj",
"PrepareADVSInputs_autogrid_results",
blocking=True,
splitratio=[0.50054097826587762, 0.55954672420260165])
except:
print "WARNING: failed to restore connection between ComputeGrids_159 and AutodockVsCSF_168 in network self.macroNetwork"
if input_Ports_121 is not None and ComputeGrids_159 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_121,
ComputeGrids_159,
"new",
"GetComputeGridsInputs_gpf_obj",
blocking=True,
splitratio=[0.73607423731241384, 0.54225043834950515])
except:
print "WARNING: failed to restore connection between input_Ports_121 and ComputeGrids_159 in network self.macroNetwork"
if input_Ports_121 is not None and AutodockVsCSF_168 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_121,
AutodockVsCSF_168,
"new",
"PrepareADVSInputs_dpf_template_obj",
blocking=True,
splitratio=[0.24404719659126095, 0.41822006352735946])
except:
print "WARNING: failed to restore connection between input_Ports_121 and AutodockVsCSF_168 in network self.macroNetwork"
if input_Ports_121 is not None and PrepareReceptor_141 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_121,
PrepareReceptor_141,
"new",
"PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C",
blocking=True,
splitratio=[0.73098254809437191, 0.23999050334763958])
except:
print "WARNING: failed to restore connection between input_Ports_121 and PrepareReceptor_141 in network self.macroNetwork"
output_Ports_122 = self.macroNetwork.opNode
if AutodockVsCSF_168 is not None and output_Ports_122 is not None:
try:
self.macroNetwork.connectNodes(
AutodockVsCSF_168,
output_Ports_122,
"GetMainURLFromList_newurl",
"new",
blocking=True,
splitratio=[0.55528494083678659, 0.33476142488031579])
except:
print "WARNING: failed to restore connection between AutodockVsCSF_168 and output_Ports_122 in network self.macroNetwork"
self.macroNetwork.runOnNewData.value = False
## modifying MacroInputNode dynamic ports
input_Ports_121 = self.macroNetwork.ipNode
input_Ports_121.outputPorts[1].configure(
name='PrepareReceptor_Pdb2pqrWS_CheckFileFormat_value')
input_Ports_121.outputPorts[2].configure(
name='ComputeGrids_GetComputeGridsInputs_ligands')
input_Ports_121.outputPorts[3].configure(
name='ComputeGrids_GetComputeGridsInputs_gpf_obj')
input_Ports_121.outputPorts[4].configure(
name='AutodockVsCSF_PrepareADVSInputs_dpf_template_obj')
input_Ports_121.outputPorts[5].configure(
name=
'PrepareReceptor_PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C'
)
## modifying MacroOutputNode dynamic ports
output_Ports_122 = self.macroNetwork.opNode
output_Ports_122.inputPorts[1].configure(singleConnection='auto')
output_Ports_122.inputPorts[1].configure(
name='AutodockVsCSF_GetMainURLFromList_newurl')
## configure MacroNode input ports
VirtualScreeningCSF_120.inputPorts[0].configure(
name='PrepareReceptor_Pdb2pqrWS_CheckFileFormat_value')
VirtualScreeningCSF_120.inputPorts[0].configure(datatype='receptor')
VirtualScreeningCSF_120.inputPorts[1].configure(
name='ComputeGrids_GetComputeGridsInputs_ligands')
VirtualScreeningCSF_120.inputPorts[1].configure(datatype='LigandDB')
VirtualScreeningCSF_120.inputPorts[2].configure(
name='ComputeGrids_GetComputeGridsInputs_gpf_obj')
VirtualScreeningCSF_120.inputPorts[2].configure(
datatype='gpf_template')
VirtualScreeningCSF_120.inputPorts[3].configure(
name='AutodockVsCSF_PrepareADVSInputs_dpf_template_obj')
VirtualScreeningCSF_120.inputPorts[3].configure(
datatype='dpf_template')
VirtualScreeningCSF_120.inputPorts[4].configure(
name=
'PrepareReceptor_PrepareReceptorWS_PrepareReceptorOpalService_ws_nbcr_net_C'
)
VirtualScreeningCSF_120.inputPorts[4].configure(datatype='boolean')
## configure MacroNode output ports
VirtualScreeningCSF_120.outputPorts[0].configure(
name='AutodockVsCSF_GetMainURLFromList_newurl')
VirtualScreeningCSF_120.outputPorts[0].configure(datatype='string')
VirtualScreeningCSF_120.shrink()
## reset modifications ##
VirtualScreeningCSF_120.resetTags()
VirtualScreeningCSF_120.buildOriginalList()
try:
## saving node PublicServerLigandDB ##
from Adt.Input.PublicServerLigandDB import PublicServerLigandDB
PublicServerLigandDB_10 = PublicServerLigandDB(constrkw={}, name='PublicServerLigandDB', library=Adt)
masterNet.addNode(PublicServerLigandDB_10,16,40)
PublicServerLigandDB_10.inputPortByName['server_lib'].widget.set(r"sample", run=False)
except:
print "WARNING: failed to restore PublicServerLigandDB named PublicServerLigandDB in network masterNet"
print_exc()
PublicServerLigandDB_10=None
try:
## saving node PrepareReceptor ##
from Adt.Macro.PrepareReceptor import PrepareReceptor
PrepareReceptor_11 = PrepareReceptor(constrkw={}, name='PrepareReceptor', library=Adt)
masterNet.addNode(PrepareReceptor_11,408,153)
apply(PrepareReceptor_11.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
Pdb2pqrWS_14 = PrepareReceptor_11.macroNetwork.nodes[2]
Pdb2pqrOpalService_ws_nbcr_net_18 = Pdb2pqrWS_14.macroNetwork.nodes[3]
Pdb2pqrOpalService_ws_nbcr_net_18.inputPortByName['noopt'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_18.inputPortByName['phi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_18.inputPortByName['psi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_18.inputPortByName['verbose'].widget.set(1, run=False)
Pdb2pqrOpalService_ws_nbcr_net_18.inputPortByName['chain'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_18.inputPortByName['nodebump'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_18.inputPortByName['chi'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_18.inputPortByName['ligand'].widget.set(r"", run=False)
Pdb2pqrOpalService_ws_nbcr_net_18.inputPortByName['hbond'].widget.set(0, run=False)
Pdb2pqrOpalService_ws_nbcr_net_18.inputPortByName['with_ph'].widget.set(r"", run=False)
apply(Pdb2pqrOpalService_ws_nbcr_net_18.inputPortByName['forcefield'].widget.configure, (), {'choices': ('AMBER', 'CHARMM', 'PARSE', 'TYL06')})
