def afterAddingToNetwork(self):
masterNet = self.macroNetwork
from NetworkEditor.macros import MacroNode
MacroNode.afterAddingToNetwork(self)
from WebServices.VisionInterface.WSNodes import wslib
from Vision.StandardNodes import stdlib
## building macro network ##
ComputeGrids_18 = self
from traceback import print_exc
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://kryptonite.nbcr.net/opal2",
replace=False)
except:
pass
try:
## saving node input Ports ##
input_Ports_19 = self.macroNetwork.ipNode
apply(input_Ports_19.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore MacroInputNode named input Ports in network self.macroNetwork"
print_exc()
input_Ports_19 = None
try:
## saving node output Ports ##
output_Ports_20 = self.macroNetwork.opNode
apply(output_Ports_20.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
output_Ports_20.move(217, 471)
except:
print "WARNING: failed to restore MacroOutputNode named output Ports in network self.macroNetwork"
print_exc()
output_Ports_20 = None
try:
## saving node GetComputeGridsInputs ##
from Vision.StandardNodes import Generic
GetComputeGridsInputs_21 = Generic(constrkw={},
name='GetComputeGridsInputs',
library=stdlib)
self.macroNetwork.addNode(GetComputeGridsInputs_21, 217, 79)
apply(
GetComputeGridsInputs_21.addInputPort, (), {
'singleConnection': True,
'name': 'ligands',
'cast': True,
'datatype': 'LigandDB',
'defaultValue': None,
'required': True,
'height': 8,
'width': 12,
'shape': 'rect',
'color': '#FFCCFF',
'originalDatatype': 'None'
})
apply(
GetComputeGridsInputs_21.addInputPort, (), {
'singleConnection': True,
'name': 'receptor_pdbqt',
'cast': True,
'datatype': 'receptor_prepared',
'defaultValue': None,
'required': True,
'height': 8,
'width': 12,
'shape': 'triangle',
'color': '#009900',
'originalDatatype': 'None'
})
apply(
GetComputeGridsInputs_21.addInputPort, (), {
'singleConnection': True,
'name': 'gpf_obj',
'cast': True,
'datatype': 'gpf_template',
'defaultValue': None,
'required': True,
'height': 8,
'width': 12,
'shape': 'triangle',
'color': '#FF3333',
'originalDatatype': 'None'
})
apply(
GetComputeGridsInputs_21.addOutputPort, (), {
'name': 'gpf_template_path',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
apply(
GetComputeGridsInputs_21.addOutputPort, (), {
'name': 'filter_file',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
apply(
GetComputeGridsInputs_21.addOutputPort, (), {
'name': 'ligand_lib',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
apply(
GetComputeGridsInputs_21.addOutputPort, (), {
'name': 'prepared_receptor',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
code = """def doit(self, ligands, receptor_pdbqt, gpf_obj):
gpf_path = gpf_obj.fullpath
if not(os.path.exists(gpf_path)):
print "ERROR: GPF template " + gpf_path + " does not exist!"
return '''stop'''
filter_file = ligands.filter_file
ligand_lib = ligands.loc
prepared_receptor = receptor_pdbqt.path
pass
self.outputData(gpf_template_path=gpf_path, filter_file=filter_file, ligand_lib=ligand_lib, prepared_receptor=prepared_receptor)
## to ouput data on port gpf_template_path use
## self.outputData(gpf_template_path=data)
## to ouput data on port filter_file use
## self.outputData(filter_file=data)
## to ouput data on port ligand_lib use
## self.outputData(ligand_lib=data)
## to ouput data on port prepared_receptor use
## self.outputData(prepared_receptor=data)
"""
GetComputeGridsInputs_21.configure(function=code)
apply(GetComputeGridsInputs_21.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore Generic named GetComputeGridsInputs in network self.macroNetwork"
print_exc()
GetComputeGridsInputs_21 = None
try:
## saving node prepareGPF_kryptonite_nbcr_net ##
from NetworkEditor.items import FunctionNode
prepareGPF_kryptonite_nbcr_net_22 = FunctionNode(
functionOrString='prepareGPF_kryptonite_nbcr_net',
host="http://kryptonite.nbcr.net/opal2",
namedArgs={
'singlelib': '',
'r_url': '',
'zpoints': '',
'filter_file_url': '',
'lib': '',
'ypoints': '',
'filter_file': '',
'gpf': '',
'xcenter': 'auto',
'urllib': '',
'p': '',
'r': '',
'o': '',
'zcenter': 'auto',
'v': False,
'userlib': '',
'xpoints': '',
'localRun': False,
'ycenter': 'auto',
'execPath': ''
},
constrkw={
'functionOrString': "'prepareGPF_kryptonite_nbcr_net'",
'host': '"http://kryptonite.nbcr.net/opal2"',
'namedArgs': {
'singlelib': '',
'r_url': '',
'zpoints': '',
'filter_file_url': '',
'lib': '',
'ypoints': '',
'filter_file': '',
'gpf': '',
'xcenter': 'auto',
'urllib': '',
'p': '',
'r': '',
'o': '',
'zcenter': 'auto',
'v': False,
'userlib': '',
'xpoints': '',
'localRun': False,
'ycenter': 'auto',
'execPath': ''
}
},
name='prepareGPF_kryptonite_nbcr_net',
library=wslib)
self.macroNetwork.addNode(prepareGPF_kryptonite_nbcr_net_22, 217,
141)
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['singlelib'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['r_url'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['zpoints'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.
inputPortByName['filter_file_url'].configure, (),
{'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['lib'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['ypoints'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.
inputPortByName['filter_file'].configure, (),
{'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['gpf'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['xcenter'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['urllib'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['p'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['r'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['o'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['zcenter'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['v'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['userlib'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['xpoints'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['localRun'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['ycenter'].
configure, (), {'defaultValue': None})
apply(
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['execPath'].
configure, (), {'defaultValue': None})
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'singlelib'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'r_url'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'zpoints'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'filter_file_url'].widget.set(r"", run=False)
apply(
prepareGPF_kryptonite_nbcr_net_22.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_22.inputPortByName[
'lib'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'ypoints'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'filter_file'].rebindWidget()
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'filter_file'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'filter_file'].unbindWidget()
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'gpf'].rebindWidget()
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'gpf'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'gpf'].unbindWidget()
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'xcenter'].widget.set(r"auto", run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'urllib'].rebindWidget()
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'urllib'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'urllib'].unbindWidget()
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['p'].widget.set(
r"", run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'r'].rebindWidget()
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['r'].widget.set(
r"", run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'r'].unbindWidget()
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['o'].widget.set(
r"", run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'zcenter'].widget.set(r"auto", run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName['v'].widget.set(
0, run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'userlib'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'xpoints'].widget.set(r"", run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'localRun'].widget.set(0, run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'ycenter'].widget.set(r"auto", run=False)
prepareGPF_kryptonite_nbcr_net_22.inputPortByName[
'execPath'].widget.set(r"", run=False)
apply(prepareGPF_kryptonite_nbcr_net_22.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore FunctionNode named prepareGPF_kryptonite_nbcr_net in network self.macroNetwork"
print_exc()
prepareGPF_kryptonite_nbcr_net_22 = None
try:
## saving node autogrid_kryptonite_nbcr_net ##
from NetworkEditor.items import FunctionNode
autogrid_kryptonite_nbcr_net_23 = FunctionNode(
functionOrString='autogrid_kryptonite_nbcr_net',
host="http://kryptonite.nbcr.net/opal2",
namedArgs={
'p_url': '',
'infile_url': '',
'l': 'output.glg',
'o': False,
'p': '',
'localRun': False,
'inFile': '',
'execPath': ''
},
constrkw={
'functionOrString': "'autogrid_kryptonite_nbcr_net'",
'host': '"http://kryptonite.nbcr.net/opal2"',
'namedArgs': {
'p_url': '',
'infile_url': '',
'l': 'output.glg',
'o': False,
'p': '',
'localRun': False,
'inFile': '',
'execPath': ''
}
},
name='autogrid_kryptonite_nbcr_net',
library=wslib)
self.macroNetwork.addNode(autogrid_kryptonite_nbcr_net_23, 251,
292)
apply(
autogrid_kryptonite_nbcr_net_23.inputPortByName['p_url'].
configure, (), {'defaultValue': None})
apply(
autogrid_kryptonite_nbcr_net_23.inputPortByName['infile_url'].
configure, (), {'defaultValue': None})
apply(
autogrid_kryptonite_nbcr_net_23.inputPortByName['l'].configure,
(), {'defaultValue': None})
apply(
autogrid_kryptonite_nbcr_net_23.inputPortByName['o'].configure,
(), {'defaultValue': None})
apply(
autogrid_kryptonite_nbcr_net_23.inputPortByName['p'].configure,
(), {'defaultValue': None})
apply(
autogrid_kryptonite_nbcr_net_23.inputPortByName['localRun'].
configure, (), {'defaultValue': None})
apply(
autogrid_kryptonite_nbcr_net_23.inputPortByName['inFile'].
configure, (), {'defaultValue': None})
apply(
autogrid_kryptonite_nbcr_net_23.inputPortByName['execPath'].
configure, (), {'defaultValue': None})
autogrid_kryptonite_nbcr_net_23.inputPortByName[
'p_url'].rebindWidget()
autogrid_kryptonite_nbcr_net_23.inputPortByName[
'p_url'].widget.set(r"", run=False)
autogrid_kryptonite_nbcr_net_23.inputPortByName[
'p_url'].unbindWidget()
autogrid_kryptonite_nbcr_net_23.inputPortByName[
'infile_url'].widget.set(r"", run=False)
autogrid_kryptonite_nbcr_net_23.inputPortByName['l'].widget.set(
r"output.glg", run=False)
autogrid_kryptonite_nbcr_net_23.inputPortByName['o'].widget.set(
0, run=False)
autogrid_kryptonite_nbcr_net_23.inputPortByName['p'].widget.set(
r"", run=False)
autogrid_kryptonite_nbcr_net_23.inputPortByName[
'localRun'].widget.set(0, run=False)
autogrid_kryptonite_nbcr_net_23.inputPortByName[
'inFile'].rebindWidget()
autogrid_kryptonite_nbcr_net_23.inputPortByName[
'inFile'].widget.set(r"", run=False)
autogrid_kryptonite_nbcr_net_23.inputPortByName[
'inFile'].unbindWidget()
autogrid_kryptonite_nbcr_net_23.inputPortByName[
'execPath'].widget.set(r"", run=False)
apply(autogrid_kryptonite_nbcr_net_23.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore FunctionNode named autogrid_kryptonite_nbcr_net in network self.macroNetwork"
print_exc()
autogrid_kryptonite_nbcr_net_23 = None
try:
## saving node GetMainURLFromList ##
from WebServices.VisionInterface.WSNodes import GetMainURLFromListNode
GetMainURLFromList_24 = GetMainURLFromListNode(
constrkw={}, name='GetMainURLFromList', library=wslib)
self.macroNetwork.addNode(GetMainURLFromList_24, 251, 348)
apply(GetMainURLFromList_24.inputPortByName['urls'].configure, (),
{'defaultValue': None})
apply(GetMainURLFromList_24.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore GetMainURLFromListNode named GetMainURLFromList in network self.macroNetwork"
print_exc()
GetMainURLFromList_24 = None
try:
## saving node MakeAutogridResultObj ##
from Vision.StandardNodes import Generic
MakeAutogridResultObj_25 = Generic(constrkw={},
name='MakeAutogridResultObj',
library=stdlib)
self.macroNetwork.addNode(MakeAutogridResultObj_25, 121, 402)
apply(
MakeAutogridResultObj_25.addInputPort, (), {
'singleConnection': True,
'name': 'autogrid_result_url',
'cast': True,
'datatype': 'string',
'defaultValue': None,
'required': True,
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white',
'originalDatatype': 'None'
})
apply(
MakeAutogridResultObj_25.addOutputPort, (), {
'name': 'autogrid_result_obj',
'datatype': 'autogrid_results',
'height': 8,
'width': 12,
'shape': 'triangle',
'color': '#FF33CC'
})
code = """def doit(self, autogrid_result_url):
from AutoDockTools.VisionInterface.Adt.autogrid_results import autogrid_results
agro = autogrid_results(autogrid_result_url, '''url''')
pass
## to ouput data on port autogrid_result_obj use
self.outputData(autogrid_result_obj=agro)
"""
MakeAutogridResultObj_25.configure(function=code)
apply(MakeAutogridResultObj_25.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore Generic named MakeAutogridResultObj in network self.macroNetwork"
print_exc()
MakeAutogridResultObj_25 = None
try:
## saving node GetURLFromList ##
from WebServices.VisionInterface.WSNodes import GetURLFromListNode
GetURLFromList_26 = GetURLFromListNode(constrkw={},
name='GetURLFromList',
library=wslib)
self.macroNetwork.addNode(GetURLFromList_26, 110, 198)
apply(GetURLFromList_26.inputPortByName['urllist'].configure, (),
{'defaultValue': None})
apply(GetURLFromList_26.inputPortByName['ext'].configure, (),
{'defaultValue': None})
GetURLFromList_26.inputPortByName['ext'].widget.set(r"gpf",
run=False)
apply(GetURLFromList_26.configure, (), {'paramPanelImmediate': 1})
except:
print "WARNING: failed to restore GetURLFromListNode named GetURLFromList in network self.macroNetwork"
print_exc()
GetURLFromList_26 = None
#self.macroNetwork.run()
self.macroNetwork.freeze()
## saving connections for network ComputeGrids ##
input_Ports_19 = self.macroNetwork.ipNode
if input_Ports_19 is not None and GetComputeGridsInputs_21 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_19,
GetComputeGridsInputs_21,
"new",
"ligands",
blocking=True,
splitratio=[0.25038057532685992, 0.40242243717082576])
except:
print "WARNING: failed to restore connection between input_Ports_19 and GetComputeGridsInputs_21 in network self.macroNetwork"
if input_Ports_19 is not None and GetComputeGridsInputs_21 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_19,
GetComputeGridsInputs_21,
"new",
"receptor_pdbqt",
blocking=True,
splitratio=[0.31642654296910228, 0.49356822236979669])
except:
print "WARNING: failed to restore connection between input_Ports_19 and GetComputeGridsInputs_21 in network self.macroNetwork"
if input_Ports_19 is not None and GetComputeGridsInputs_21 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_19,
GetComputeGridsInputs_21,
"new",
"gpf_obj",
blocking=True,
splitratio=[0.57570983312901203, 0.33826779179418875])
except:
print "WARNING: failed to restore connection between input_Ports_19 and GetComputeGridsInputs_21 in network self.macroNetwork"
if GetComputeGridsInputs_21 is not None and prepareGPF_kryptonite_nbcr_net_22 is not None:
try:
self.macroNetwork.connectNodes(
GetComputeGridsInputs_21,
prepareGPF_kryptonite_nbcr_net_22,
"gpf_template_path",
"gpf",
blocking=True,
splitratio=[0.37911517364560754, 0.49588454022594075])
except:
print "WARNING: failed to restore connection between GetComputeGridsInputs_21 and prepareGPF_kryptonite_nbcr_net_22 in network self.macroNetwork"
if GetComputeGridsInputs_21 is not None and prepareGPF_kryptonite_nbcr_net_22 is not None:
try:
self.macroNetwork.connectNodes(
GetComputeGridsInputs_21,
prepareGPF_kryptonite_nbcr_net_22,
"filter_file",
"filter_file",
blocking=True,
splitratio=[0.51555458245420727, 0.58910990532612562])
except:
print "WARNING: failed to restore connection between GetComputeGridsInputs_21 and prepareGPF_kryptonite_nbcr_net_22 in network self.macroNetwork"
if GetComputeGridsInputs_21 is not None and prepareGPF_kryptonite_nbcr_net_22 is not None:
try:
self.macroNetwork.connectNodes(
GetComputeGridsInputs_21,
prepareGPF_kryptonite_nbcr_net_22,
"ligand_lib",
"urllib",
blocking=True,
splitratio=[0.45378244060628786, 0.49829462092378918])
except:
print "WARNING: failed to restore connection between GetComputeGridsInputs_21 and prepareGPF_kryptonite_nbcr_net_22 in network self.macroNetwork"
if GetComputeGridsInputs_21 is not None and prepareGPF_kryptonite_nbcr_net_22 is not None:
try:
self.macroNetwork.connectNodes(
GetComputeGridsInputs_21,
prepareGPF_kryptonite_nbcr_net_22,
"prepared_receptor",
"r",
blocking=True,
splitratio=[0.30158184825681655, 0.46256232709378253])
except:
print "WARNING: failed to restore connection between GetComputeGridsInputs_21 and prepareGPF_kryptonite_nbcr_net_22 in network self.macroNetwork"
if GetComputeGridsInputs_21 is not None and autogrid_kryptonite_nbcr_net_23 is not None:
try:
self.macroNetwork.connectNodes(
GetComputeGridsInputs_21,
autogrid_kryptonite_nbcr_net_23,
"prepared_receptor",
"inFile",
blocking=True,
splitratio=[0.63016045430148715, 0.62091422998177115])
except:
print "WARNING: failed to restore connection between GetComputeGridsInputs_21 and autogrid_kryptonite_nbcr_net_23 in network self.macroNetwork"
if autogrid_kryptonite_nbcr_net_23 is not None and GetMainURLFromList_24 is not None:
try:
self.macroNetwork.connectNodes(
autogrid_kryptonite_nbcr_net_23,
GetMainURLFromList_24,
"result",
"urls",
blocking=True,
splitratio=[0.4713453370864038, 0.73699665503637379])
except:
print "WARNING: failed to restore connection between autogrid_kryptonite_nbcr_net_23 and GetMainURLFromList_24 in network self.macroNetwork"
if GetMainURLFromList_24 is not None and MakeAutogridResultObj_25 is not None:
try:
self.macroNetwork.connectNodes(
GetMainURLFromList_24,
MakeAutogridResultObj_25,
"newurl",
"autogrid_result_url",
blocking=True,
splitratio=[0.37530325590010172, 0.67260462300696811])
except:
print "WARNING: failed to restore connection between GetMainURLFromList_24 and MakeAutogridResultObj_25 in network self.macroNetwork"
output_Ports_20 = self.macroNetwork.opNode
if MakeAutogridResultObj_25 is not None and output_Ports_20 is not None:
try:
self.macroNetwork.connectNodes(
MakeAutogridResultObj_25,
output_Ports_20,
"autogrid_result_obj",
"new",
blocking=True,
splitratio=[0.54860274312929591, 0.61692487705230459])
except:
print "WARNING: failed to restore connection between MakeAutogridResultObj_25 and output_Ports_20 in network self.macroNetwork"
if GetMainURLFromList_24 is not None and output_Ports_20 is not None:
try:
self.macroNetwork.connectNodes(
GetMainURLFromList_24,
output_Ports_20,
"newurl",
"new",
blocking=True,
splitratio=[0.56961778623989434, 0.55443680742298707])
except:
print "WARNING: failed to restore connection between GetMainURLFromList_24 and output_Ports_20 in network self.macroNetwork"
if prepareGPF_kryptonite_nbcr_net_22 is not None and GetURLFromList_26 is not None:
try:
self.macroNetwork.connectNodes(
prepareGPF_kryptonite_nbcr_net_22,
GetURLFromList_26,
"result",
"urllist",
blocking=True,
splitratio=[0.38550670487593142, 0.45424125807822219])
except:
print "WARNING: failed to restore connection between prepareGPF_kryptonite_nbcr_net_22 and GetURLFromList_26 in network self.macroNetwork"
if GetURLFromList_26 is not None and autogrid_kryptonite_nbcr_net_23 is not None:
try:
self.macroNetwork.connectNodes(
GetURLFromList_26,
autogrid_kryptonite_nbcr_net_23,
"url",
"p_url",
blocking=True,
splitratio=[0.65566147293832433, 0.57782517914212228])
except:
print "WARNING: failed to restore connection between GetURLFromList_26 and autogrid_kryptonite_nbcr_net_23 in network self.macroNetwork"
self.macroNetwork.runOnNewData.value = False
## modifying MacroInputNode dynamic ports
input_Ports_19 = self.macroNetwork.ipNode
input_Ports_19.outputPorts[1].configure(
name='GetComputeGridsInputs_ligands')
input_Ports_19.outputPorts[2].configure(
name='GetComputeGridsInputs_receptor_pdbqt')
input_Ports_19.outputPorts[3].configure(
name='GetComputeGridsInputs_gpf_obj')
## modifying MacroOutputNode dynamic ports
output_Ports_20 = self.macroNetwork.opNode
output_Ports_20.inputPorts[1].configure(singleConnection='auto')
output_Ports_20.inputPorts[2].configure(singleConnection='auto')
output_Ports_20.inputPorts[1].configure(
name='MakeAutogridResultObj_autogrid_result_obj')
output_Ports_20.inputPorts[2].configure(
name='GetMainURLFromList_newurl')
## configure MacroNode input ports
ComputeGrids_18.inputPorts[0].configure(
name='GetComputeGridsInputs_ligands')
ComputeGrids_18.inputPorts[0].configure(datatype='LigandDB')
ComputeGrids_18.inputPorts[1].configure(
name='GetComputeGridsInputs_receptor_pdbqt')
ComputeGrids_18.inputPorts[1].configure(datatype='receptor_prepared')
ComputeGrids_18.inputPorts[2].configure(
name='GetComputeGridsInputs_gpf_obj')
ComputeGrids_18.inputPorts[2].configure(datatype='gpf_template')
## configure MacroNode output ports
ComputeGrids_18.outputPorts[0].configure(
name='MakeAutogridResultObj_autogrid_result_obj')
ComputeGrids_18.outputPorts[0].configure(datatype='autogrid_results')
ComputeGrids_18.outputPorts[1].configure(
name='GetMainURLFromList_newurl')
ComputeGrids_18.outputPorts[1].configure(datatype='string')
ComputeGrids_18.shrink()
## reset modifications ##
ComputeGrids_18.resetTags()
ComputeGrids_18.buildOriginalList()
name='Output Directory Browser',
library=stdlib)
masterNet.addNode(Output_Directory_Browser_6, 456, 245)
Output_Directory_Browser_6.inputPortByName['directory'].widget.set(
r"AutoDockSL_0.1_output", run=False)
apply(Output_Directory_Browser_6.configure, (), {'paramPanelImmediate': 1})
except:
print "WARNING: failed to restore DirBrowserNE named Output Directory Browser in network masterNet"
print_exc()
Output_Directory_Browser_6 = None
try:
## saving node GetMainURLFromList ##
from WebServices.VisionInterface.WSNodes import GetMainURLFromListNode
GetMainURLFromList_7 = GetMainURLFromListNode(constrkw={},
name='GetMainURLFromList',
library=wslib)
masterNet.addNode(GetMainURLFromList_7, 173, 308)
apply(GetMainURLFromList_7.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore GetMainURLFromListNode named GetMainURLFromList in network masterNet"
print_exc()
GetMainURLFromList_7 = None
#masterNet.run()
masterNet.freeze()
## saving connections for network AutoDockSL-0.1 ##
def afterAddingToNetwork(self):
masterNet = self.macroNetwork
from NetworkEditor.macros import MacroNode
MacroNode.afterAddingToNetwork(self)
from WebServices.VisionInterface.WSNodes import wslib
from Vision.StandardNodes import stdlib
## building macro network ##
AutodockVsCSF_0 = self
from traceback import print_exc
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://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_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(183, 363)
except:
print "WARNING: failed to restore MacroOutputNode named output Ports in network self.macroNetwork"
print_exc()
output_Ports_2 = None
try:
## saving node PrepareADVSInputs ##
from Vision.StandardNodes import Generic
PrepareADVSInputs_3 = Generic(constrkw={},
name='PrepareADVSInputs',
library=stdlib)
self.macroNetwork.addNode(PrepareADVSInputs_3, 217, 76)
apply(
PrepareADVSInputs_3.addInputPort, (), {
'singleConnection': True,
'name': 'ligands',
'cast': True,
'datatype': 'LigandDB',
'defaultValue': None,
'required': True,
'height': 8,
'width': 12,
'shape': 'rect',
'color': '#FFCCFF',
'originalDatatype': 'None'
})
apply(
PrepareADVSInputs_3.addInputPort, (), {
'singleConnection': True,
'name': 'autogrid_results',
'cast': True,
'datatype': 'autogrid_results',
'defaultValue': None,
'required': True,
'height': 8,
'width': 12,
'shape': 'triangle',
'color': '#FF33CC',
'originalDatatype': 'None'
})
apply(
PrepareADVSInputs_3.addInputPort, (), {
'singleConnection': True,
'name': 'dpf_template_obj',
'cast': True,
'datatype': 'dpf_template',
'defaultValue': None,
'required': True,
'height': 8,
'width': 12,
'shape': 'triangle',
'color': '#9933FF',
'originalDatatype': 'None'
})
apply(
PrepareADVSInputs_3.addOutputPort, (), {
'name': 'filter_file',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
apply(
PrepareADVSInputs_3.addOutputPort, (), {
'name': 'ligand_lib',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
apply(
PrepareADVSInputs_3.addOutputPort, (), {
'name': 'dpf_template_file',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
apply(
PrepareADVSInputs_3.addOutputPort, (), {
'name': 'autogrid_res_url',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
apply(
PrepareADVSInputs_3.addOutputPort, (), {
'name': 'autogrid_res_local',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
code = """def doit(self, ligands, autogrid_results, dpf_template_obj):
dpf = dpf_template_obj.fullpath
if not(os.path.exists(dpf)):
print "ERROR: DPF template " + dpf + " does not exist!"
return '''stop'''
filter_file = ligands.filter_file
if autogrid_results.type == '''url''':
autogrid_result_url = autogrid_results.path
autogrid_result_local = ""
else:
autogrid_result_url = ""
autogrid_result_local = autogrid_results.path
ligand_lib = ligands.loc
pass
self.outputData(filter_file=filter_file, ligand_lib=ligand_lib, dpf_template_file=dpf, autogrid_res_url=autogrid_result_url, autogrid_res_local=autogrid_result_local)
## to ouput data on port filter_file use
## self.outputData(filter_file=data)
## to ouput data on port ligand_lib use
## self.outputData(ligand_lib=data)
## to ouput data on port dpf_template_file use
## self.outputData(dpf_template_file=data)
## to ouput data on port autogrid_res_url use
## self.outputData(autogrid_res_url=data)
## to ouput data on port autogrid_res_local use
## self.outputData(autogrid_res_local=data)
"""
PrepareADVSInputs_3.configure(function=code)
apply(PrepareADVSInputs_3.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore Generic named PrepareADVSInputs in network self.macroNetwork"
print_exc()
PrepareADVSInputs_3 = None
try:
## saving node autodock_kryptonite_nbcr_net ##
from NetworkEditor.items import FunctionNode
autodock_kryptonite_nbcr_net_4 = FunctionNode(
functionOrString='autodock_kryptonite_nbcr_net',
host="http://kryptonite.nbcr.net/opal2",
namedArgs={
'ga_run': '',
'lib': '',
'filter_file_url': '',
'ga_num_evals': '',
'filter_file': '',
'sched': 'SGE',
'urllib': '',
'ga_num_generations': '',
'dpf': '',
'u': '',
'utar': '',
'userlib': '',
'ga_pop_size': '',
'localRun': False,
'email': '',
'execPath': ''
},
constrkw={
'functionOrString': "'autodock_kryptonite_nbcr_net'",
'host': '"http://kryptonite.nbcr.net/opal2"',
'namedArgs': {
'ga_run': '',
'lib': '',
'filter_file_url': '',
'ga_num_evals': '',
'filter_file': '',
'sched': 'SGE',
'urllib': '',
'ga_num_generations': '',
'dpf': '',
'u': '',
'utar': '',
'userlib': '',
'ga_pop_size': '',
'localRun': False,
'email': '',
'execPath': ''
}
},
name='autodock_kryptonite_nbcr_net',
library=wslib)
self.macroNetwork.addNode(autodock_kryptonite_nbcr_net_4, 217, 132)
apply(
autodock_kryptonite_nbcr_net_4.inputPortByName['ga_run'].
configure, (), {'defaultValue': None})
apply(
autodock_kryptonite_nbcr_net_4.inputPortByName['lib'].
configure, (), {'defaultValue': None})
apply(
autodock_kryptonite_nbcr_net_4.
inputPortByName['filter_file_url'].configure, (),
{'defaultValue': None})
apply(
autodock_kryptonite_nbcr_net_4.inputPortByName['ga_num_evals'].
configure, (), {'defaultValue': None})
apply(
autodock_kryptonite_nbcr_net_4.inputPortByName['filter_file'].
configure, (), {'defaultValue': None})
apply(
autodock_kryptonite_nbcr_net_4.inputPortByName['sched'].
configure, (), {'defaultValue': None})
apply(
autodock_kryptonite_nbcr_net_4.inputPortByName['urllib'].
configure, (), {'defaultValue': None})
apply(
autodock_kryptonite_nbcr_net_4.
inputPortByName['ga_num_generations'].configure, (),
{'defaultValue': None})
apply(
autodock_kryptonite_nbcr_net_4.inputPortByName['dpf'].
configure, (), {'defaultValue': None})
apply(
autodock_kryptonite_nbcr_net_4.inputPortByName['u'].configure,
(), {'defaultValue': None})
apply(
autodock_kryptonite_nbcr_net_4.inputPortByName['utar'].
configure, (), {'defaultValue': None})
apply(
autodock_kryptonite_nbcr_net_4.inputPortByName['userlib'].
configure, (), {'defaultValue': None})
apply(
autodock_kryptonite_nbcr_net_4.inputPortByName['ga_pop_size'].
configure, (), {'defaultValue': None})
apply(
autodock_kryptonite_nbcr_net_4.inputPortByName['localRun'].
configure, (), {'defaultValue': None})
apply(
autodock_kryptonite_nbcr_net_4.inputPortByName['email'].
configure, (), {'defaultValue': None})
apply(
autodock_kryptonite_nbcr_net_4.inputPortByName['execPath'].
configure, (), {'defaultValue': None})
autodock_kryptonite_nbcr_net_4.inputPortByName[
'ga_run'].widget.set(r"", run=False)
apply(
autodock_kryptonite_nbcr_net_4.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_4.inputPortByName['lib'].widget.set(
r"", run=False)
autodock_kryptonite_nbcr_net_4.inputPortByName[
'filter_file_url'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_4.inputPortByName[
'ga_num_evals'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_4.inputPortByName[
'filter_file'].rebindWidget()
autodock_kryptonite_nbcr_net_4.inputPortByName[
'filter_file'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_4.inputPortByName[
'filter_file'].unbindWidget()
apply(
autodock_kryptonite_nbcr_net_4.inputPortByName['sched'].widget.
configure, (), {'choices': ('SGE', 'CSF')})
autodock_kryptonite_nbcr_net_4.inputPortByName['sched'].widget.set(
r"CSF", run=False)
autodock_kryptonite_nbcr_net_4.inputPortByName[
'urllib'].rebindWidget()
autodock_kryptonite_nbcr_net_4.inputPortByName[
'urllib'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_4.inputPortByName[
'urllib'].unbindWidget()
autodock_kryptonite_nbcr_net_4.inputPortByName[
'ga_num_generations'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_4.inputPortByName['dpf'].rebindWidget(
)
autodock_kryptonite_nbcr_net_4.inputPortByName['dpf'].widget.set(
r"", run=False)
autodock_kryptonite_nbcr_net_4.inputPortByName['dpf'].unbindWidget(
)
autodock_kryptonite_nbcr_net_4.inputPortByName['u'].rebindWidget()
autodock_kryptonite_nbcr_net_4.inputPortByName['u'].widget.set(
r"", run=False)
autodock_kryptonite_nbcr_net_4.inputPortByName['u'].unbindWidget()
autodock_kryptonite_nbcr_net_4.inputPortByName[
'utar'].rebindWidget()
autodock_kryptonite_nbcr_net_4.inputPortByName['utar'].widget.set(
r"", run=False)
autodock_kryptonite_nbcr_net_4.inputPortByName[
'utar'].unbindWidget()
autodock_kryptonite_nbcr_net_4.inputPortByName[
'userlib'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_4.inputPortByName[
'ga_pop_size'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_4.inputPortByName[
'localRun'].widget.set(0, run=False)
autodock_kryptonite_nbcr_net_4.inputPortByName['email'].widget.set(
r"", run=False)
autodock_kryptonite_nbcr_net_4.inputPortByName[
'execPath'].widget.set(r"", run=False)
apply(autodock_kryptonite_nbcr_net_4.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore FunctionNode named autodock_kryptonite_nbcr_net in network self.macroNetwork"
print_exc()
autodock_kryptonite_nbcr_net_4 = None
try:
## saving node GetMainURLFromList ##
from WebServices.VisionInterface.WSNodes import GetMainURLFromListNode
GetMainURLFromList_5 = GetMainURLFromListNode(
constrkw={}, name='GetMainURLFromList', library=wslib)
self.macroNetwork.addNode(GetMainURLFromList_5, 217, 188)
apply(GetMainURLFromList_5.inputPortByName['urls'].configure, (),
{'defaultValue': None})
apply(GetMainURLFromList_5.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore GetMainURLFromListNode named GetMainURLFromList in network self.macroNetwork"
print_exc()
GetMainURLFromList_5 = None
try:
## saving node GetMainURLFromList ##
from WebServices.VisionInterface.WSNodes import GetMainURLFromListNode
GetMainURLFromList_7 = GetMainURLFromListNode(
constrkw={}, name='GetMainURLFromList', library=wslib)
self.macroNetwork.addNode(GetMainURLFromList_7, 201, 301)
apply(GetMainURLFromList_7.inputPortByName['urls'].configure, (),
{'defaultValue': None})
apply(GetMainURLFromList_7.configure, (), {
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore GetMainURLFromListNode named GetMainURLFromList in network self.macroNetwork"
print_exc()
GetMainURLFromList_7 = None
try:
## saving node AutodockSlice_oolitevm_calit2_optiputer_net ##
from NetworkEditor.items import FunctionNode
AutodockSlice_oolitevm_calit2_optiputer_net_8 = FunctionNode(
functionOrString='AutodockSlice_oolitevm_calit2_optiputer_net',
host="http://oolitevm.calit2.optiputer.net/opal2",
namedArgs={
'execPath': '',
'localRun': False,
'divisor': '',
'lib': '',
'input_url': ''
},
constrkw={
'functionOrString':
"'AutodockSlice_oolitevm_calit2_optiputer_net'",
'host': '"http://oolitevm.calit2.optiputer.net/opal2"',
'namedArgs': {
'execPath': '',
'localRun': False,
'divisor': '',
'lib': '',
'input_url': ''
}
},
name='AutodockSlice_oolitevm_calit2_optiputer_net',
library=wslib)
self.macroNetwork.addNode(
AutodockSlice_oolitevm_calit2_optiputer_net_8, 200, 240)
apply(
AutodockSlice_oolitevm_calit2_optiputer_net_8.
inputPortByName['execPath'].configure, (),
{'defaultValue': None})
apply(
AutodockSlice_oolitevm_calit2_optiputer_net_8.
inputPortByName['localRun'].configure, (),
{'defaultValue': None})
apply(
AutodockSlice_oolitevm_calit2_optiputer_net_8.
inputPortByName['divisor'].configure, (),
{'defaultValue': None})
apply(
AutodockSlice_oolitevm_calit2_optiputer_net_8.
inputPortByName['lib'].configure, (), {'defaultValue': None})
apply(
AutodockSlice_oolitevm_calit2_optiputer_net_8.
inputPortByName['input_url'].configure, (),
{'defaultValue': None})
AutodockSlice_oolitevm_calit2_optiputer_net_8.inputPortByName[
'execPath'].widget.set(r"", run=False)
AutodockSlice_oolitevm_calit2_optiputer_net_8.inputPortByName[
'localRun'].widget.set(0, run=False)
AutodockSlice_oolitevm_calit2_optiputer_net_8.inputPortByName[
'divisor'].widget.set(r"", run=False)
AutodockSlice_oolitevm_calit2_optiputer_net_8.inputPortByName[
'lib'].rebindWidget()
AutodockSlice_oolitevm_calit2_optiputer_net_8.inputPortByName[
'lib'].widget.set(r"", run=False)
AutodockSlice_oolitevm_calit2_optiputer_net_8.inputPortByName[
'lib'].unbindWidget()
AutodockSlice_oolitevm_calit2_optiputer_net_8.inputPortByName[
'input_url'].rebindWidget()
AutodockSlice_oolitevm_calit2_optiputer_net_8.inputPortByName[
'input_url'].widget.set(r"", run=False)
AutodockSlice_oolitevm_calit2_optiputer_net_8.inputPortByName[
'input_url'].unbindWidget()
apply(AutodockSlice_oolitevm_calit2_optiputer_net_8.configure, (),
{
'paramPanelImmediate': 1,
'expanded': False
})
except:
print "WARNING: failed to restore FunctionNode named AutodockSlice_oolitevm_calit2_optiputer_net in network self.macroNetwork"
print_exc()
AutodockSlice_oolitevm_calit2_optiputer_net_8 = None
#self.macroNetwork.run()
self.macroNetwork.freeze()
## saving connections for network AutodockVsCSF ##
if autodock_kryptonite_nbcr_net_4 is not None and GetMainURLFromList_5 is not None:
try:
self.macroNetwork.connectNodes(
autodock_kryptonite_nbcr_net_4,
GetMainURLFromList_5,
"result",
"urls",
blocking=True,
splitratio=[0.36974288957131424, 0.63465596053596318])
except:
print "WARNING: failed to restore connection between autodock_kryptonite_nbcr_net_4 and GetMainURLFromList_5 in network self.macroNetwork"
if PrepareADVSInputs_3 is not None and autodock_kryptonite_nbcr_net_4 is not None:
try:
self.macroNetwork.connectNodes(
PrepareADVSInputs_3,
autodock_kryptonite_nbcr_net_4,
"filter_file",
"filter_file",
blocking=True,
splitratio=[0.33230642287344903, 0.65770700108889613])
except:
print "WARNING: failed to restore connection between PrepareADVSInputs_3 and autodock_kryptonite_nbcr_net_4 in network self.macroNetwork"
if PrepareADVSInputs_3 is not None and autodock_kryptonite_nbcr_net_4 is not None:
try:
self.macroNetwork.connectNodes(
PrepareADVSInputs_3,
autodock_kryptonite_nbcr_net_4,
"ligand_lib",
"urllib",
blocking=True,
splitratio=[0.50680104599665787, 0.51414170500293577])
except:
print "WARNING: failed to restore connection between PrepareADVSInputs_3 and autodock_kryptonite_nbcr_net_4 in network self.macroNetwork"
if PrepareADVSInputs_3 is not None and autodock_kryptonite_nbcr_net_4 is not None:
try:
self.macroNetwork.connectNodes(
PrepareADVSInputs_3,
autodock_kryptonite_nbcr_net_4,
"dpf_template_file",
"dpf",
blocking=True,
splitratio=[0.51615646597598808, 0.25661305528484007])
except:
print "WARNING: failed to restore connection between PrepareADVSInputs_3 and autodock_kryptonite_nbcr_net_4 in network self.macroNetwork"
if PrepareADVSInputs_3 is not None and autodock_kryptonite_nbcr_net_4 is not None:
try:
self.macroNetwork.connectNodes(
PrepareADVSInputs_3,
autodock_kryptonite_nbcr_net_4,
"autogrid_res_url",
"u",
blocking=True,
splitratio=[0.5760732944947704, 0.2032376887917188])
except:
print "WARNING: failed to restore connection between PrepareADVSInputs_3 and autodock_kryptonite_nbcr_net_4 in network self.macroNetwork"
if PrepareADVSInputs_3 is not None and autodock_kryptonite_nbcr_net_4 is not None:
try:
self.macroNetwork.connectNodes(
PrepareADVSInputs_3,
autodock_kryptonite_nbcr_net_4,
"autogrid_res_local",
"utar",
blocking=True,
splitratio=[0.52802808938949819, 0.66978534572736881])
except:
print "WARNING: failed to restore connection between PrepareADVSInputs_3 and autodock_kryptonite_nbcr_net_4 in network self.macroNetwork"
input_Ports_1 = self.macroNetwork.ipNode
if input_Ports_1 is not None and PrepareADVSInputs_3 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_1,
PrepareADVSInputs_3,
"new",
"ligands",
blocking=True,
splitratio=[0.23314258225660414, 0.72184112037432979])
except:
print "WARNING: failed to restore connection between input_Ports_1 and PrepareADVSInputs_3 in network self.macroNetwork"
if input_Ports_1 is not None and PrepareADVSInputs_3 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_1,
PrepareADVSInputs_3,
"new",
"autogrid_results",
blocking=True,
splitratio=[0.56916626620432731, 0.43089669830392019])
except:
print "WARNING: failed to restore connection between input_Ports_1 and PrepareADVSInputs_3 in network self.macroNetwork"
if input_Ports_1 is not None and PrepareADVSInputs_3 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_1,
PrepareADVSInputs_3,
"new",
"dpf_template_obj",
blocking=True,
splitratio=[0.26502286453989665, 0.3911248444502638])
except:
print "WARNING: failed to restore connection between input_Ports_1 and PrepareADVSInputs_3 in network self.macroNetwork"
output_Ports_2 = self.macroNetwork.opNode
if GetMainURLFromList_7 is not None and output_Ports_2 is not None:
try:
self.macroNetwork.connectNodes(
GetMainURLFromList_7,
output_Ports_2,
"newurl",
"new",
blocking=True,
splitratio=[0.2408747073082603, 0.22897876889044461])
except:
print "WARNING: failed to restore connection between GetMainURLFromList_7 and output_Ports_2 in network self.macroNetwork"
if PrepareADVSInputs_3 is not None and AutodockSlice_oolitevm_calit2_optiputer_net_8 is not None:
try:
self.macroNetwork.connectNodes(
PrepareADVSInputs_3,
AutodockSlice_oolitevm_calit2_optiputer_net_8,
"ligand_lib",
"lib",
blocking=True,
splitratio=[0.36439875698533941, 0.58443612376117082])
except:
print "WARNING: failed to restore connection between PrepareADVSInputs_3 and AutodockSlice_oolitevm_calit2_optiputer_net_8 in network self.macroNetwork"
if GetMainURLFromList_5 is not None and AutodockSlice_oolitevm_calit2_optiputer_net_8 is not None:
try:
self.macroNetwork.connectNodes(
GetMainURLFromList_5,
AutodockSlice_oolitevm_calit2_optiputer_net_8,
"newurl",
"input_url",
blocking=True,
splitratio=[0.32808833199778697, 0.69237553555389719])
except:
print "WARNING: failed to restore connection between GetMainURLFromList_5 and AutodockSlice_oolitevm_calit2_optiputer_net_8 in network self.macroNetwork"
if AutodockSlice_oolitevm_calit2_optiputer_net_8 is not None and GetMainURLFromList_7 is not None:
try:
self.macroNetwork.connectNodes(
AutodockSlice_oolitevm_calit2_optiputer_net_8,
GetMainURLFromList_7,
"result",
"urls",
blocking=True,
splitratio=[0.69930142895840763, 0.2984777644803871])
except:
print "WARNING: failed to restore connection between AutodockSlice_oolitevm_calit2_optiputer_net_8 and GetMainURLFromList_7 in network self.macroNetwork"
self.macroNetwork.runOnNewData.value = True
## modifying MacroInputNode dynamic ports
input_Ports_1 = self.macroNetwork.ipNode
input_Ports_1.outputPorts[1].configure(
name='PrepareADVSInputs_ligands')
input_Ports_1.outputPorts[2].configure(
name='PrepareADVSInputs_autogrid_results')
input_Ports_1.outputPorts[3].configure(
name='PrepareADVSInputs_dpf_template_obj')
## 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='GetMainURLFromList_newurl')
## configure MacroNode input ports
AutodockVsCSF_0.inputPorts[0].configure(
name='PrepareADVSInputs_ligands')
AutodockVsCSF_0.inputPorts[0].configure(datatype='LigandDB')
AutodockVsCSF_0.inputPorts[1].configure(
name='PrepareADVSInputs_autogrid_results')
AutodockVsCSF_0.inputPorts[1].configure(datatype='autogrid_results')
AutodockVsCSF_0.inputPorts[2].configure(
name='PrepareADVSInputs_dpf_template_obj')
AutodockVsCSF_0.inputPorts[2].configure(datatype='dpf_template')
## configure MacroNode output ports
AutodockVsCSF_0.outputPorts[0].configure(
name='GetMainURLFromList_newurl')
AutodockVsCSF_0.outputPorts[0].configure(datatype='string')
AutodockVsCSF_0.shrink()
## reset modifications ##
AutodockVsCSF_0.resetTags()
AutodockVsCSF_0.buildOriginalList()
def afterAddingToNetwork(self):
masterNet = self.macroNetwork
from NetworkEditor.macros import MacroNode
MacroNode.afterAddingToNetwork(self)
from Vision.StandardNodes import stdlib
from WebServices.VisionInterface.WSNodes import wslib
## building macro network ##
GromosCluster_33 = self
from traceback import print_exc
from Vision.StandardNodes import stdlib
from WebServices.VisionInterface.WSNodes import wslib
masterNet.getEditor().addLibraryInstance(
wslib, "WebServices.VisionInterface.WSNodes", "wslib")
from WebServices.VisionInterface.WSNodes import addOpalServerAsCategory
try:
addOpalServerAsCategory("http://kryptonite.nbcr.net/opal2",
replace=False)
except:
pass
try:
## saving node input Ports ##
input_Ports_34 = self.macroNetwork.ipNode
input_Ports_34.configure(
*(), **{
'paramPanelImmediate': 1,
'expanded': False
})
except:
print(
"WARNING: failed to restore MacroInputNode named input Ports in network self.macroNetwork"
)
print_exc()
input_Ports_34 = None
try:
## saving node output Ports ##
output_Ports_35 = self.macroNetwork.opNode
output_Ports_35.configure(
*(), **{
'paramPanelImmediate': 1,
'expanded': False
})
output_Ports_35.move(236, 302)
except:
print(
"WARNING: failed to restore MacroOutputNode named output Ports in network self.macroNetwork"
)
print_exc()
output_Ports_35 = None
try:
## saving node GROMOS_ClusterFiles_kryptonite_nbcr_net ##
from NetworkEditor.items import FunctionNode
GROMOS_ClusterFiles_kryptonite_nbcr_net_36 = FunctionNode(
functionOrString='GROMOS_ClusterFiles_kryptonite_nbcr_net',
host="http://kryptonite.nbcr.net/opal2",
namedArgs={
'expert_options': '',
'rmsd': '0.125',
'traj': '',
'prefix': '',
'default_options':
'-o -g -dist -ev -sz -tr -ntr -clid -cl',
'active': '',
'localRun': False,
'method': 'gromos',
'execPath': ''
},
constrkw={
'functionOrString':
"'GROMOS_ClusterFiles_kryptonite_nbcr_net'",
'host': '"http://kryptonite.nbcr.net/opal2"',
'namedArgs': {
'expert_options': '',
'rmsd': '0.125',
'traj': '',
'prefix': '',
'default_options':
'-o -g -dist -ev -sz -tr -ntr -clid -cl',
'active': '',
'localRun': False,
'method': 'gromos',
'execPath': ''
}
},
name='GROMOS_ClusterFiles_kryptonite_nbcr_net',
library=wslib)
self.macroNetwork.addNode(
GROMOS_ClusterFiles_kryptonite_nbcr_net_36, 200, 98)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'expert_options'].configure(*(), **{'defaultValue': None})
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'rmsd'].configure(*(), **{
'defaultValue': None,
'required': True
})
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'traj'].configure(*(), **{
'defaultValue': None,
'required': True
})
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'prefix'].configure(*(), **{'defaultValue': None})
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'default_options'].configure(*(), **{'defaultValue': None})
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'active'].configure(*(), **{
'defaultValue': None,
'required': True
})
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'localRun'].configure(*(), **{'defaultValue': None})
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'method'].configure(*(), **{'defaultValue': None})
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'execPath'].configure(*(), **{'defaultValue': None})
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'expert_options'].widget.set(r"", run=False)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'rmsd'].rebindWidget()
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'rmsd'].widget.set(r"0.125", run=False)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'rmsd'].unbindWidget()
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'traj'].rebindWidget()
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'traj'].widget.set(r"", run=False)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'traj'].unbindWidget()
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'prefix'].widget.set(r"", run=False)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'default_options'].widget.set(
r"-o -g -dist -ev -sz -tr -ntr -clid -cl", run=False)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'active'].rebindWidget()
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'active'].widget.set(r"", run=False)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'active'].unbindWidget()
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'localRun'].widget.set(0, run=False)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'method'].widget.configure(
*(), **{
'choices': ('gromos', 'linkage', 'jarvis-patrick',
'monte-carlo', 'diagonalization')
})
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'method'].widget.set(r"gromos", run=False)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName[
'execPath'].widget.set(r"", run=False)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.configure(
*(), **{
'paramPanelImmediate': 1,
'expanded': False
})
except:
print(
"WARNING: failed to restore FunctionNode named GROMOS_ClusterFiles_kryptonite_nbcr_net in network self.macroNetwork"
)
print_exc()
GROMOS_ClusterFiles_kryptonite_nbcr_net_36 = None
try:
## saving node GetClusterFrameLink ##
from WebServices.VisionInterface.WSNodes import GetMainURLFromListNode
GetClusterFrameLink_46 = GetMainURLFromListNode(
constrkw={}, name='GetClusterFrameLink', library=wslib)
self.macroNetwork.addNode(GetClusterFrameLink_46, 200, 164)
GetClusterFrameLink_46.inputPortByName['urls'].configure(
*(), **{'defaultValue': None})
code = """def doit(self, urls):
url = urls[0]
filename = url.split('''/''')[len(url.split('''/'''))-1]
nurl = url.strip(filename)
nurl = nurl + '''cluster_frames'''
pass
self.outputData(newurl=nurl)
"""
GetClusterFrameLink_46.configure(function=code)
GetClusterFrameLink_46.configure(
*(), **{
'paramPanelImmediate': 1,
'expanded': False
})
except:
print(
"WARNING: failed to restore GetMainURLFromListNode named GetClusterFrameLink in network self.macroNetwork"
)
print_exc()
GetClusterFrameLink_46 = None
try:
## saving node DownloadSaveDir ##
from WebServices.VisionInterface.WSNodes import DownloadSaveDirNode
DownloadSaveDir_51 = DownloadSaveDirNode(constrkw={},
name='DownloadSaveDir',
library=wslib)
self.macroNetwork.addNode(DownloadSaveDir_51, 253, 241)
DownloadSaveDir_51.inputPortByName['url'].configure(
*(), **{'defaultValue': None})
DownloadSaveDir_51.inputPortByName['path'].configure(
*(), **{'defaultValue': None})
DownloadSaveDir_51.inputPortByName['cutdirs'].configure(
*(), **{'defaultValue': None})
DownloadSaveDir_51.inputPortByName['url'].rebindWidget()
DownloadSaveDir_51.inputPortByName['url'].widget.set(r"",
run=False)
DownloadSaveDir_51.inputPortByName['url'].unbindWidget()
DownloadSaveDir_51.configure(*(), **{'paramPanelImmediate': 1})
except:
print(
"WARNING: failed to restore DownloadSaveDirNode named DownloadSaveDir in network self.macroNetwork"
)
print_exc()
DownloadSaveDir_51 = None
try:
## saving node Entry ##
from Vision.StandardNodes import EntryNE
Entry_54 = EntryNE(constrkw={}, name='Entry', library=stdlib)
self.macroNetwork.addNode(Entry_54, 347, 154)
Entry_54.inputPortByName['entry'].configure(
*(), **{'defaultValue': None})
Entry_54.inputPortByName['entry'].widget.set(r"3", run=False)
Entry_54.configure(*(), **{'paramPanelImmediate': 1})
except:
print(
"WARNING: failed to restore EntryNE named Entry in network self.macroNetwork"
)
print_exc()
Entry_54 = None
#self.macroNetwork.run()
self.macroNetwork.freeze()
## saving connections for network GromosCluster ##
input_Ports_34 = self.macroNetwork.ipNode
if input_Ports_34 is not None and GROMOS_ClusterFiles_kryptonite_nbcr_net_36 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_34,
GROMOS_ClusterFiles_kryptonite_nbcr_net_36,
"new",
"traj",
blocking=True,
splitratio=[0.45411042113261574, 0.54335719372693991])
except:
print(
"WARNING: failed to restore connection between input_Ports_34 and GROMOS_ClusterFiles_kryptonite_nbcr_net_36 in network self.macroNetwork"
)
if input_Ports_34 is not None and GROMOS_ClusterFiles_kryptonite_nbcr_net_36 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_34,
GROMOS_ClusterFiles_kryptonite_nbcr_net_36,
"new",
"active",
blocking=True,
splitratio=[0.50935546751136695, 0.51596797621119816])
except:
print(
"WARNING: failed to restore connection between input_Ports_34 and GROMOS_ClusterFiles_kryptonite_nbcr_net_36 in network self.macroNetwork"
)
if input_Ports_34 is not None and GROMOS_ClusterFiles_kryptonite_nbcr_net_36 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_34,
GROMOS_ClusterFiles_kryptonite_nbcr_net_36,
"new",
"rmsd",
blocking=True,
splitratio=[0.72697457023572398, 0.5609730307022871])
except:
print(
"WARNING: failed to restore connection between input_Ports_34 and GROMOS_ClusterFiles_kryptonite_nbcr_net_36 in network self.macroNetwork"
)
if GROMOS_ClusterFiles_kryptonite_nbcr_net_36 is not None and GetClusterFrameLink_46 is not None:
try:
self.macroNetwork.connectNodes(
GROMOS_ClusterFiles_kryptonite_nbcr_net_36,
GetClusterFrameLink_46,
"result",
"urls",
blocking=True,
splitratio=[0.72920790745169972, 0.25586352865051565])
except:
print(
"WARNING: failed to restore connection between GROMOS_ClusterFiles_kryptonite_nbcr_net_36 and GetClusterFrameLink_46 in network self.macroNetwork"
)
if GetClusterFrameLink_46 is not None and DownloadSaveDir_51 is not None:
try:
self.macroNetwork.connectNodes(
GetClusterFrameLink_46,
DownloadSaveDir_51,
"newurl",
"url",
blocking=True,
splitratio=[0.6813604229397745, 0.24060738045908744])
except:
print(
"WARNING: failed to restore connection between GetClusterFrameLink_46 and DownloadSaveDir_51 in network self.macroNetwork"
)
if input_Ports_34 is not None and DownloadSaveDir_51 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_34,
DownloadSaveDir_51,
"new",
"path",
blocking=True,
splitratio=[0.26234570709625593, 0.71051250549253275])
except:
print(
"WARNING: failed to restore connection between input_Ports_34 and DownloadSaveDir_51 in network self.macroNetwork"
)
output_Ports_35 = self.macroNetwork.opNode
if DownloadSaveDir_51 is not None and output_Ports_35 is not None:
try:
self.macroNetwork.connectNodes(
DownloadSaveDir_51,
output_Ports_35,
"output",
"new",
blocking=True,
splitratio=[0.32827353595918307, 0.22147048732628238])
except:
print(
"WARNING: failed to restore connection between DownloadSaveDir_51 and output_Ports_35 in network self.macroNetwork"
)
if Entry_54 is not None and DownloadSaveDir_51 is not None:
try:
self.macroNetwork.connectNodes(
Entry_54,
DownloadSaveDir_51,
"string",
"cutdirs",
blocking=True,
splitratio=[0.28715327854931738, 0.50903858482741082])
except:
print(
"WARNING: failed to restore connection between Entry_54 and DownloadSaveDir_51 in network self.macroNetwork"
)
self.macroNetwork.runOnNewData.value = False
## modifying MacroInputNode dynamic ports
input_Ports_34 = self.macroNetwork.ipNode
input_Ports_34.outputPorts[1].configure(
name='GROMOS_ClusterFiles_kryptonite_nbcr_net_traj')
input_Ports_34.outputPorts[2].configure(
name='GROMOS_ClusterFiles_kryptonite_nbcr_net_active')
input_Ports_34.outputPorts[3].configure(
name='GROMOS_ClusterFiles_kryptonite_nbcr_net_rmsd')
input_Ports_34.outputPorts[4].configure(name='DownloadSaveDir_path')
## modifying MacroOutputNode dynamic ports
output_Ports_35 = self.macroNetwork.opNode
output_Ports_35.inputPorts[1].configure(singleConnection='auto')
output_Ports_35.inputPorts[1].configure(name='DownloadSaveDir_output')
## configure MacroNode input ports
GromosCluster_33.inputPorts[0].configure(
name='GROMOS_ClusterFiles_kryptonite_nbcr_net_traj')
GromosCluster_33.inputPorts[0].configure(datatype='string')
GromosCluster_33.inputPorts[1].configure(
name='GROMOS_ClusterFiles_kryptonite_nbcr_net_active')
GromosCluster_33.inputPorts[1].configure(datatype='string')
GromosCluster_33.inputPorts[2].configure(
name='GROMOS_ClusterFiles_kryptonite_nbcr_net_rmsd')
GromosCluster_33.inputPorts[2].configure(datatype='string')
GromosCluster_33.inputPorts[3].configure(name='DownloadSaveDir_path')
GromosCluster_33.inputPorts[3].configure(datatype='string')
## configure MacroNode output ports
GromosCluster_33.outputPorts[0].configure(
name='DownloadSaveDir_output')
GromosCluster_33.outputPorts[0].configure(datatype='string')
GromosCluster_33.shrink()
## reset modifications ##
GromosCluster_33.resetTags()
GromosCluster_33.buildOriginalList()
def afterAddingToNetwork(self):
masterNet = self.macroNetwork
from NetworkEditor.macros import MacroNode
MacroNode.afterAddingToNetwork(self)
from Vision.StandardNodes import stdlib
from WebServices.VisionInterface.WSNodes import wslib
## building macro network ##
Vina_30 = self
from traceback import print_exc
from Vision.StandardNodes import stdlib
from WebServices.VisionInterface.WSNodes import wslib
masterNet.getEditor().addLibraryInstance(
wslib, "WebServices.VisionInterface.WSNodes", "wslib")
from WebServices.VisionInterface.WSNodes import addOpalServerAsCategory
try:
addOpalServerAsCategory("http://kryptonite.nbcr.net/opal2",
replace=False)
except:
pass
try:
## saving node input Ports ##
input_Ports_31 = self.macroNetwork.ipNode
input_Ports_31.configure(
*(), **{
'paramPanelImmediate': 1,
'expanded': False
})
except:
print(
"WARNING: failed to restore MacroInputNode named input Ports in network self.macroNetwork"
)
print_exc()
input_Ports_31 = None
try:
## saving node output Ports ##
output_Ports_32 = self.macroNetwork.opNode
output_Ports_32.configure(
*(), **{
'paramPanelImmediate': 1,
'expanded': False
})
except:
print(
"WARNING: failed to restore MacroOutputNode named output Ports in network self.macroNetwork"
)
print_exc()
output_Ports_32 = None
try:
## saving node AutodockVina_Screening_kryptonite_nbcr_net ##
from NetworkEditor.items import FunctionNode
AutodockVina_Screening_kryptonite_nbcr_net_33 = FunctionNode(
functionOrString='AutodockVina_Screening_kryptonite_nbcr_net',
host="http://kryptonite.nbcr.net/opal2",
namedArgs={
'num_modes': '',
'energy_range': '',
'seed': '',
'receptor': '',
'size_y': '',
'size_z': '',
'out': '',
'log': '',
'urllib': '',
'exhaustiveness': '',
'localRun': False,
'flex': '',
'center_z': '',
'center_x': '',
'center_y': '',
'userlib': '',
'size_x': '',
'config': '',
'filter': '',
'ligand_db': '',
'cpu': '',
'execPath': ''
},
constrkw={
'functionOrString':
"'AutodockVina_Screening_kryptonite_nbcr_net'",
'host': '"http://kryptonite.nbcr.net/opal2"',
'namedArgs': {
'num_modes': '',
'energy_range': '',
'seed': '',
'receptor': '',
'size_y': '',
'size_z': '',
'out': '',
'log': '',
'urllib': '',
'exhaustiveness': '',
'localRun': False,
'flex': '',
'center_z': '',
'center_x': '',
'center_y': '',
'userlib': '',
'size_x': '',
'config': '',
'filter': '',
'ligand_db': '',
'cpu': '',
'execPath': ''
}
},
name='AutodockVina_Screening_kryptonite_nbcr_net',
library=wslib)
self.macroNetwork.addNode(
AutodockVina_Screening_kryptonite_nbcr_net_33, 217, 185)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'num_modes'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'energy_range'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'seed'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'receptor'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'size_y'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'size_z'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'out'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'log'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'urllib'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'exhaustiveness'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'localRun'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'flex'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'center_z'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'center_x'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'center_y'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'userlib'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'size_x'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'config'].configure(*(), **{
'defaultValue': None,
'required': True
})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'filter'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'ligand_db'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'cpu'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'execPath'].configure(*(), **{'defaultValue': None})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'num_modes'].widget.configure(
*(), **{
'choices':
('1', '2', '3', '4', '5', '6', '7', '8', '9', '10')
})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'num_modes'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'energy_range'].widget.configure(
*(), **{'choices': ('1', '2', '3')})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'energy_range'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'seed'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'receptor'].rebindWidget()
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'receptor'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'receptor'].unbindWidget()
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'size_y'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'size_z'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'out'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'log'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'urllib'].rebindWidget()
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'urllib'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'urllib'].unbindWidget()
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'exhaustiveness'].widget.configure(
*(),
**{'choices': ('1', '2', '3', '4', '5', '6', '7', '8')})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'exhaustiveness'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'localRun'].widget.set(0, run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'flex'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'center_z'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'center_x'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'center_y'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'userlib'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'size_x'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'config'].rebindWidget()
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'config'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'config'].unbindWidget()
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'filter'].rebindWidget()
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'filter'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'filter'].unbindWidget()
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'ligand_db'].widget.configure(
*(), **{
'choices':
('sample', 'NCIDS_SC', 'NCI_DS1', 'NCI_DS2',
'human_metabolome', 'chembridge_building_blocks',
'drugbank_nutraceutics', 'drugbank_smallmol',
'asinex', 'fda_approved', 'otava',
'zinc_natural_products')
})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'ligand_db'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'cpu'].widget.configure(*(), **{'choices': ('1', '2')})
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'cpu'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.inputPortByName[
'execPath'].widget.set(r"", run=False)
AutodockVina_Screening_kryptonite_nbcr_net_33.configure(
*(), **{
'paramPanelImmediate': 1,
'expanded': False
})
except:
print(
"WARNING: failed to restore FunctionNode named AutodockVina_Screening_kryptonite_nbcr_net in network self.macroNetwork"
)
print_exc()
AutodockVina_Screening_kryptonite_nbcr_net_33 = None
try:
## saving node PrepareVinaInputs ##
from Vision.StandardNodes import Generic
PrepareVinaInputs_34 = Generic(constrkw={},
name='PrepareVinaInputs',
library=stdlib)
self.macroNetwork.addNode(PrepareVinaInputs_34, 140, 107)
PrepareVinaInputs_34.addInputPort(
*(), **{
'singleConnection': True,
'name': 'receptor_obj',
'cast': True,
'datatype': 'receptor_prepared',
'defaultValue': None,
'required': True,
'height': 8,
'width': 12,
'shape': 'triangle',
'color': '#009900',
'originalDatatype': 'None'
})
PrepareVinaInputs_34.addInputPort(
*(), **{
'singleConnection': True,
'name': 'ligand_obj',
'cast': True,
'datatype': 'LigandDB',
'defaultValue': None,
'required': True,
'height': 8,
'width': 12,
'shape': 'rect',
'color': '#FFCCFF',
'originalDatatype': 'None'
})
PrepareVinaInputs_34.addOutputPort(
*(), **{
'name': 'receptor_file',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
PrepareVinaInputs_34.addOutputPort(
*(), **{
'name': 'ligand_lib',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
PrepareVinaInputs_34.addOutputPort(
*(), **{
'name': 'filter_file',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
code = """def doit(self, receptor_obj, ligand_obj):
receptor_file = receptor_obj.path
filter_file = ligand_obj.filter_file
ligand_lib = ligand_obj.loc
if receptor_obj.type == "local":
if not(os.path.exists(receptor_file)):
print "ERROR: receptor_file " + receptor_file + " does not exist"
return '''stop'''
pass
self.outputData(receptor_file=receptor_file, ligand_lib=ligand_lib, filter_file=filter_file)
## to ouput data on port receptor_file use
## self.outputData(receptor_file=data)
## to ouput data on port ligand_lib use
## self.outputData(ligand_lib=data)
## to ouput data on port filter_file use
## self.outputData(filter_file=data)
"""
PrepareVinaInputs_34.configure(function=code)
PrepareVinaInputs_34.configure(
*(), **{
'paramPanelImmediate': 1,
'expanded': False
})
except:
print(
"WARNING: failed to restore Generic named PrepareVinaInputs in network self.macroNetwork"
)
print_exc()
PrepareVinaInputs_34 = None
try:
## saving node GetMainURLFromList ##
from WebServices.VisionInterface.WSNodes import GetMainURLFromListNode
GetMainURLFromList_35 = GetMainURLFromListNode(
constrkw={}, name='GetMainURLFromList', library=wslib)
self.macroNetwork.addNode(GetMainURLFromList_35, 217, 248)
GetMainURLFromList_35.inputPortByName['urls'].configure(
*(), **{'defaultValue': None})
GetMainURLFromList_35.configure(
*(), **{
'paramPanelImmediate': 1,
'expanded': False
})
except:
print(
"WARNING: failed to restore GetMainURLFromListNode named GetMainURLFromList in network self.macroNetwork"
)
print_exc()
GetMainURLFromList_35 = None
#self.macroNetwork.run()
self.macroNetwork.freeze()
## saving connections for network Vina ##
if PrepareVinaInputs_34 is not None and AutodockVina_Screening_kryptonite_nbcr_net_33 is not None:
try:
self.macroNetwork.connectNodes(
PrepareVinaInputs_34,
AutodockVina_Screening_kryptonite_nbcr_net_33,
"receptor_file",
"receptor",
blocking=True,
splitratio=[0.48630431331124768, 0.72717758735716731])
except:
print(
"WARNING: failed to restore connection between PrepareVinaInputs_34 and AutodockVina_Screening_kryptonite_nbcr_net_33 in network self.macroNetwork"
)
if PrepareVinaInputs_34 is not None and AutodockVina_Screening_kryptonite_nbcr_net_33 is not None:
try:
self.macroNetwork.connectNodes(
PrepareVinaInputs_34,
AutodockVina_Screening_kryptonite_nbcr_net_33,
"ligand_lib",
"urllib",
blocking=True,
splitratio=[0.61963739449043087, 0.74955133389937689])
except:
print(
"WARNING: failed to restore connection between PrepareVinaInputs_34 and AutodockVina_Screening_kryptonite_nbcr_net_33 in network self.macroNetwork"
)
if PrepareVinaInputs_34 is not None and AutodockVina_Screening_kryptonite_nbcr_net_33 is not None:
try:
self.macroNetwork.connectNodes(
PrepareVinaInputs_34,
AutodockVina_Screening_kryptonite_nbcr_net_33,
"filter_file",
"filter",
blocking=True,
splitratio=[0.32670226336274166, 0.25123642944789149])
except:
print(
"WARNING: failed to restore connection between PrepareVinaInputs_34 and AutodockVina_Screening_kryptonite_nbcr_net_33 in network self.macroNetwork"
)
if AutodockVina_Screening_kryptonite_nbcr_net_33 is not None and GetMainURLFromList_35 is not None:
try:
self.macroNetwork.connectNodes(
AutodockVina_Screening_kryptonite_nbcr_net_33,
GetMainURLFromList_35,
"result",
"urls",
blocking=True,
splitratio=[0.23401196873379349, 0.68593608346615742])
except:
print(
"WARNING: failed to restore connection between AutodockVina_Screening_kryptonite_nbcr_net_33 and GetMainURLFromList_35 in network self.macroNetwork"
)
output_Ports_32 = self.macroNetwork.opNode
if GetMainURLFromList_35 is not None and output_Ports_32 is not None:
try:
self.macroNetwork.connectNodes(
GetMainURLFromList_35,
output_Ports_32,
"newurl",
"new",
blocking=True,
splitratio=[0.26588001265563421, 0.34355863787969732])
except:
print(
"WARNING: failed to restore connection between GetMainURLFromList_35 and output_Ports_32 in network self.macroNetwork"
)
input_Ports_31 = self.macroNetwork.ipNode
if input_Ports_31 is not None and PrepareVinaInputs_34 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_31,
PrepareVinaInputs_34,
"new",
"receptor_obj",
blocking=True,
splitratio=[0.59193136382656331, 0.41134942510734418])
except:
print(
"WARNING: failed to restore connection between input_Ports_31 and PrepareVinaInputs_34 in network self.macroNetwork"
)
if input_Ports_31 is not None and PrepareVinaInputs_34 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_31,
PrepareVinaInputs_34,
"new",
"ligand_obj",
blocking=True,
splitratio=[0.29092159940560591, 0.60619808825531374])
except:
print(
"WARNING: failed to restore connection between input_Ports_31 and PrepareVinaInputs_34 in network self.macroNetwork"
)
if input_Ports_31 is not None and AutodockVina_Screening_kryptonite_nbcr_net_33 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_31,
AutodockVina_Screening_kryptonite_nbcr_net_33,
"new",
"config",
blocking=True,
splitratio=[0.24239548372031838, 0.55842775396640953])
except:
print(
"WARNING: failed to restore connection between input_Ports_31 and AutodockVina_Screening_kryptonite_nbcr_net_33 in network self.macroNetwork"
)
self.macroNetwork.runOnNewData.value = True
## modifying MacroInputNode dynamic ports
input_Ports_31 = self.macroNetwork.ipNode
input_Ports_31.outputPorts[1].configure(
name='PrepareVinaInputs_receptor_obj')
input_Ports_31.outputPorts[2].configure(
name='PrepareVinaInputs_ligand_obj')
input_Ports_31.outputPorts[3].configure(
name='AutodockVina_Screening_kryptonite_nbcr_net_config')
## modifying MacroOutputNode dynamic ports
output_Ports_32 = self.macroNetwork.opNode
output_Ports_32.inputPorts[1].configure(singleConnection='auto')
output_Ports_32.inputPorts[1].configure(
name='GetMainURLFromList_newurl')
## configure MacroNode input ports
Vina_30.inputPorts[0].configure(name='PrepareVinaInputs_receptor_obj')
Vina_30.inputPorts[0].configure(datatype='receptor_prepared')
Vina_30.inputPorts[1].configure(name='PrepareVinaInputs_ligand_obj')
Vina_30.inputPorts[1].configure(datatype='LigandDB')
Vina_30.inputPorts[2].configure(
name='AutodockVina_Screening_kryptonite_nbcr_net_config')
Vina_30.inputPorts[2].configure(datatype='string')
## configure MacroNode output ports
Vina_30.outputPorts[0].configure(name='GetMainURLFromList_newurl')
Vina_30.outputPorts[0].configure(datatype='string')
Vina_30.shrink()
## reset modifications ##
Vina_30.resetTags()
Vina_30.buildOriginalList()
def afterAddingToNetwork(self):
masterNet = self.macroNetwork
from NetworkEditor.macros import MacroNode
MacroNode.afterAddingToNetwork(self)
from WebServices.VisionInterface.WSNodes import wslib
from Vision.StandardNodes import stdlib
## building macro network ##
AutodockVS_9 = self
from traceback import print_exc
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://kryptonite.nbcr.net/opal2",
replace=False)
except:
pass
try:
## saving node input Ports ##
input_Ports_10 = self.macroNetwork.ipNode
input_Ports_10.configure(
*(), **{
'paramPanelImmediate': 1,
'expanded': False
})
except:
print(
"WARNING: failed to restore MacroInputNode named input Ports in network self.macroNetwork"
)
print_exc()
input_Ports_10 = None
try:
## saving node output Ports ##
output_Ports_11 = self.macroNetwork.opNode
output_Ports_11.configure(
*(), **{
'paramPanelImmediate': 1,
'expanded': False
})
except:
print(
"WARNING: failed to restore MacroOutputNode named output Ports in network self.macroNetwork"
)
print_exc()
output_Ports_11 = None
try:
## saving node PrepareADVSInputs ##
from Vision.StandardNodes import Generic
PrepareADVSInputs_12 = Generic(constrkw={},
name='PrepareADVSInputs',
library=stdlib)
self.macroNetwork.addNode(PrepareADVSInputs_12, 217, 76)
PrepareADVSInputs_12.addInputPort(
*(), **{
'singleConnection': True,
'name': 'ligands',
'cast': True,
'datatype': 'LigandDB',
'defaultValue': None,
'required': True,
'height': 8,
'width': 12,
'shape': 'rect',
'color': '#FFCCFF',
'originalDatatype': 'None'
})
PrepareADVSInputs_12.addInputPort(
*(), **{
'singleConnection': True,
'name': 'autogrid_results',
'cast': True,
'datatype': 'autogrid_results',
'defaultValue': None,
'required': True,
'height': 8,
'width': 12,
'shape': 'triangle',
'color': '#FF33CC',
'originalDatatype': 'None'
})
PrepareADVSInputs_12.addInputPort(
*(), **{
'singleConnection': True,
'name': 'dpf_template_obj',
'cast': True,
'datatype': 'dpf_template',
'defaultValue': None,
'required': True,
'height': 8,
'width': 12,
'shape': 'triangle',
'color': '#9933FF',
'originalDatatype': 'None'
})
PrepareADVSInputs_12.addOutputPort(
*(), **{
'name': 'filter_file',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
PrepareADVSInputs_12.addOutputPort(
*(), **{
'name': 'ligand_lib',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
PrepareADVSInputs_12.addOutputPort(
*(), **{
'name': 'dpf_template_file',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
PrepareADVSInputs_12.addOutputPort(
*(), **{
'name': 'autogrid_res_url',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
PrepareADVSInputs_12.addOutputPort(
*(), **{
'name': 'autogrid_res_local',
'datatype': 'string',
'height': 8,
'width': 12,
'shape': 'oval',
'color': 'white'
})
code = """def doit(self, ligands, autogrid_results, dpf_template_obj):
dpf = dpf_template_obj.fullpath
if not(os.path.exists(dpf)):
print "ERROR: DPF template " + dpf + " does not exist!"
return '''stop'''
filter_file = ligands.filter_file
if autogrid_results.type == '''url''':
autogrid_result_url = autogrid_results.path
autogrid_result_local = ""
else:
autogrid_result_url = ""
autogrid_result_local = autogrid_results.path
ligand_lib = ligands.loc
pass
self.outputData(filter_file=filter_file, ligand_lib=ligand_lib, dpf_template_file=dpf, autogrid_res_url=autogrid_result_url, autogrid_res_local=autogrid_result_local)
## to ouput data on port filter_file use
## self.outputData(filter_file=data)
## to ouput data on port ligand_lib use
## self.outputData(ligand_lib=data)
## to ouput data on port dpf_template_file use
## self.outputData(dpf_template_file=data)
## to ouput data on port autogrid_res_url use
## self.outputData(autogrid_res_url=data)
## to ouput data on port autogrid_res_local use
## self.outputData(autogrid_res_local=data)
"""
PrepareADVSInputs_12.configure(function=code)
PrepareADVSInputs_12.configure(
*(), **{
'paramPanelImmediate': 1,
'expanded': False
})
except:
print(
"WARNING: failed to restore Generic named PrepareADVSInputs in network self.macroNetwork"
)
print_exc()
PrepareADVSInputs_12 = None
try:
## saving node autodock_kryptonite_nbcr_net ##
from NetworkEditor.items import FunctionNode
autodock_kryptonite_nbcr_net_13 = FunctionNode(
functionOrString='autodock_kryptonite_nbcr_net',
host="http://kryptonite.nbcr.net/opal2",
namedArgs={
'ga_run': '',
'lib': '',
'filter_file_url': '',
'ga_num_evals': '',
'filter_file': '',
'sched': 'SGE',
'urllib': '',
'ga_num_generations': '',
'dpf': '',
'u': '',
'utar': '',
'userlib': '',
'ga_pop_size': '',
'localRun': False,
'email': '',
'execPath': ''
},
constrkw={
'functionOrString': "'autodock_kryptonite_nbcr_net'",
'host': '"http://kryptonite.nbcr.net/opal2"',
'namedArgs': {
'ga_run': '',
'lib': '',
'filter_file_url': '',
'ga_num_evals': '',
'filter_file': '',
'sched': 'SGE',
'urllib': '',
'ga_num_generations': '',
'dpf': '',
'u': '',
'utar': '',
'userlib': '',
'ga_pop_size': '',
'localRun': False,
'email': '',
'execPath': ''
}
},
name='autodock_kryptonite_nbcr_net',
library=wslib)
self.macroNetwork.addNode(autodock_kryptonite_nbcr_net_13, 217,
132)
autodock_kryptonite_nbcr_net_13.inputPortByName[
'ga_run'].configure(*(), **{'defaultValue': None})
autodock_kryptonite_nbcr_net_13.inputPortByName['lib'].configure(
*(), **{'defaultValue': None})
autodock_kryptonite_nbcr_net_13.inputPortByName[
'filter_file_url'].configure(*(), **{'defaultValue': None})
autodock_kryptonite_nbcr_net_13.inputPortByName[
'ga_num_evals'].configure(*(), **{'defaultValue': None})
autodock_kryptonite_nbcr_net_13.inputPortByName[
'filter_file'].configure(*(), **{'defaultValue': None})
autodock_kryptonite_nbcr_net_13.inputPortByName['sched'].configure(
*(), **{'defaultValue': None})
autodock_kryptonite_nbcr_net_13.inputPortByName[
'urllib'].configure(*(), **{'defaultValue': None})
autodock_kryptonite_nbcr_net_13.inputPortByName[
'ga_num_generations'].configure(*(), **{'defaultValue': None})
autodock_kryptonite_nbcr_net_13.inputPortByName['dpf'].configure(
*(), **{'defaultValue': None})
autodock_kryptonite_nbcr_net_13.inputPortByName['u'].configure(
*(), **{'defaultValue': None})
autodock_kryptonite_nbcr_net_13.inputPortByName['utar'].configure(
*(), **{'defaultValue': None})
autodock_kryptonite_nbcr_net_13.inputPortByName[
'userlib'].configure(*(), **{'defaultValue': None})
autodock_kryptonite_nbcr_net_13.inputPortByName[
'ga_pop_size'].configure(*(), **{'defaultValue': None})
autodock_kryptonite_nbcr_net_13.inputPortByName[
'localRun'].configure(*(), **{'defaultValue': None})
autodock_kryptonite_nbcr_net_13.inputPortByName['email'].configure(
*(), **{'defaultValue': None})
autodock_kryptonite_nbcr_net_13.inputPortByName[
'execPath'].configure(*(), **{'defaultValue': None})
autodock_kryptonite_nbcr_net_13.inputPortByName[
'ga_run'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_13.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_13.inputPortByName['lib'].widget.set(
r"", run=False)
autodock_kryptonite_nbcr_net_13.inputPortByName[
'filter_file_url'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_13.inputPortByName[
'ga_num_evals'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_13.inputPortByName[
'filter_file'].rebindWidget()
autodock_kryptonite_nbcr_net_13.inputPortByName[
'filter_file'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_13.inputPortByName[
'filter_file'].unbindWidget()
autodock_kryptonite_nbcr_net_13.inputPortByName[
'sched'].widget.configure(*(), **{'choices': ('SGE', 'CSF')})
autodock_kryptonite_nbcr_net_13.inputPortByName[
'sched'].widget.set(r"SGE", run=False)
autodock_kryptonite_nbcr_net_13.inputPortByName[
'urllib'].rebindWidget()
autodock_kryptonite_nbcr_net_13.inputPortByName[
'urllib'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_13.inputPortByName[
'urllib'].unbindWidget()
autodock_kryptonite_nbcr_net_13.inputPortByName[
'ga_num_generations'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_13.inputPortByName[
'dpf'].rebindWidget()
autodock_kryptonite_nbcr_net_13.inputPortByName['dpf'].widget.set(
r"", run=False)
autodock_kryptonite_nbcr_net_13.inputPortByName[
'dpf'].unbindWidget()
autodock_kryptonite_nbcr_net_13.inputPortByName['u'].rebindWidget()
autodock_kryptonite_nbcr_net_13.inputPortByName['u'].widget.set(
r"", run=False)
autodock_kryptonite_nbcr_net_13.inputPortByName['u'].unbindWidget()
autodock_kryptonite_nbcr_net_13.inputPortByName[
'utar'].rebindWidget()
autodock_kryptonite_nbcr_net_13.inputPortByName['utar'].widget.set(
r"", run=False)
autodock_kryptonite_nbcr_net_13.inputPortByName[
'utar'].unbindWidget()
autodock_kryptonite_nbcr_net_13.inputPortByName[
'userlib'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_13.inputPortByName[
'ga_pop_size'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_13.inputPortByName[
'localRun'].widget.set(0, run=False)
autodock_kryptonite_nbcr_net_13.inputPortByName[
'email'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_13.inputPortByName[
'execPath'].widget.set(r"", run=False)
autodock_kryptonite_nbcr_net_13.configure(
*(), **{
'paramPanelImmediate': 1,
'expanded': False
})
except:
print(
"WARNING: failed to restore FunctionNode named autodock_kryptonite_nbcr_net in network self.macroNetwork"
)
print_exc()
autodock_kryptonite_nbcr_net_13 = None
try:
## saving node GetMainURLFromList ##
from WebServices.VisionInterface.WSNodes import GetMainURLFromListNode
GetMainURLFromList_14 = GetMainURLFromListNode(
constrkw={}, name='GetMainURLFromList', library=wslib)
self.macroNetwork.addNode(GetMainURLFromList_14, 217, 188)
GetMainURLFromList_14.inputPortByName['urls'].configure(
*(), **{'defaultValue': None})
GetMainURLFromList_14.configure(
*(), **{
'paramPanelImmediate': 1,
'expanded': False
})
except:
print(
"WARNING: failed to restore GetMainURLFromListNode named GetMainURLFromList in network self.macroNetwork"
)
print_exc()
GetMainURLFromList_14 = None
#self.macroNetwork.run()
self.macroNetwork.freeze()
## saving connections for network AutodockVS ##
input_Ports_10 = self.macroNetwork.ipNode
if input_Ports_10 is not None and PrepareADVSInputs_12 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_10,
PrepareADVSInputs_12,
"new",
"ligands",
blocking=True,
splitratio=[0.60597534741634829, 0.41083180453223428])
except:
print(
"WARNING: failed to restore connection between input_Ports_10 and PrepareADVSInputs_12 in network self.macroNetwork"
)
if input_Ports_10 is not None and PrepareADVSInputs_12 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_10,
PrepareADVSInputs_12,
"new",
"autogrid_results",
blocking=True,
splitratio=[0.64561658610430228, 0.21974682015753622])
except:
print(
"WARNING: failed to restore connection between input_Ports_10 and PrepareADVSInputs_12 in network self.macroNetwork"
)
if input_Ports_10 is not None and PrepareADVSInputs_12 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_10,
PrepareADVSInputs_12,
"new",
"dpf_template_obj",
blocking=True,
splitratio=[0.52491295380143521, 0.32751034461281114])
except:
print(
"WARNING: failed to restore connection between input_Ports_10 and PrepareADVSInputs_12 in network self.macroNetwork"
)
if autodock_kryptonite_nbcr_net_13 is not None and GetMainURLFromList_14 is not None:
try:
self.macroNetwork.connectNodes(
autodock_kryptonite_nbcr_net_13,
GetMainURLFromList_14,
"result",
"urls",
blocking=True,
splitratio=[0.36974288957131424, 0.63465596053596318])
except:
print(
"WARNING: failed to restore connection between autodock_kryptonite_nbcr_net_13 and GetMainURLFromList_14 in network self.macroNetwork"
)
output_Ports_11 = self.macroNetwork.opNode
if GetMainURLFromList_14 is not None and output_Ports_11 is not None:
try:
self.macroNetwork.connectNodes(
GetMainURLFromList_14,
output_Ports_11,
"newurl",
"new",
blocking=True,
splitratio=[0.34850477186787743, 0.35637513198385085])
except:
print(
"WARNING: failed to restore connection between GetMainURLFromList_14 and output_Ports_11 in network self.macroNetwork"
)
if PrepareADVSInputs_12 is not None and autodock_kryptonite_nbcr_net_13 is not None:
try:
self.macroNetwork.connectNodes(
PrepareADVSInputs_12,
autodock_kryptonite_nbcr_net_13,
"filter_file",
"filter_file",
blocking=True,
splitratio=[0.33230642287344903, 0.65770700108889613])
except:
print(
"WARNING: failed to restore connection between PrepareADVSInputs_12 and autodock_kryptonite_nbcr_net_13 in network self.macroNetwork"
)
if PrepareADVSInputs_12 is not None and autodock_kryptonite_nbcr_net_13 is not None:
try:
self.macroNetwork.connectNodes(
PrepareADVSInputs_12,
autodock_kryptonite_nbcr_net_13,
"ligand_lib",
"urllib",
blocking=True,
splitratio=[0.50680104599665787, 0.51414170500293577])
except:
print(
"WARNING: failed to restore connection between PrepareADVSInputs_12 and autodock_kryptonite_nbcr_net_13 in network self.macroNetwork"
)
if PrepareADVSInputs_12 is not None and autodock_kryptonite_nbcr_net_13 is not None:
try:
self.macroNetwork.connectNodes(
PrepareADVSInputs_12,
autodock_kryptonite_nbcr_net_13,
"dpf_template_file",
"dpf",
blocking=True,
splitratio=[0.51615646597598808, 0.25661305528484007])
except:
print(
"WARNING: failed to restore connection between PrepareADVSInputs_12 and autodock_kryptonite_nbcr_net_13 in network self.macroNetwork"
)
if PrepareADVSInputs_12 is not None and autodock_kryptonite_nbcr_net_13 is not None:
try:
self.macroNetwork.connectNodes(
PrepareADVSInputs_12,
autodock_kryptonite_nbcr_net_13,
"autogrid_res_url",
"u",
blocking=True,
splitratio=[0.5760732944947704, 0.2032376887917188])
except:
print(
"WARNING: failed to restore connection between PrepareADVSInputs_12 and autodock_kryptonite_nbcr_net_13 in network self.macroNetwork"
)
if PrepareADVSInputs_12 is not None and autodock_kryptonite_nbcr_net_13 is not None:
try:
self.macroNetwork.connectNodes(
PrepareADVSInputs_12,
autodock_kryptonite_nbcr_net_13,
"autogrid_res_local",
"utar",
blocking=True,
splitratio=[0.52802808938949819, 0.66978534572736881])
except:
print(
"WARNING: failed to restore connection between PrepareADVSInputs_12 and autodock_kryptonite_nbcr_net_13 in network self.macroNetwork"
)
self.macroNetwork.runOnNewData.value = False
## modifying MacroInputNode dynamic ports
input_Ports_10 = self.macroNetwork.ipNode
input_Ports_10.outputPorts[1].configure(
name='PrepareADVSInputs_ligands')
input_Ports_10.outputPorts[2].configure(
name='PrepareADVSInputs_autogrid_results')
input_Ports_10.outputPorts[3].configure(
name='PrepareADVSInputs_dpf_template_obj')
## modifying MacroOutputNode dynamic ports
output_Ports_11 = self.macroNetwork.opNode
output_Ports_11.inputPorts[1].configure(singleConnection='auto')
output_Ports_11.inputPorts[1].configure(
name='GetMainURLFromList_newurl')
## configure MacroNode input ports
AutodockVS_9.inputPorts[0].configure(name='PrepareADVSInputs_ligands')
AutodockVS_9.inputPorts[0].configure(datatype='LigandDB')
AutodockVS_9.inputPorts[1].configure(
name='PrepareADVSInputs_autogrid_results')
AutodockVS_9.inputPorts[1].configure(datatype='autogrid_results')
AutodockVS_9.inputPorts[2].configure(
name='PrepareADVSInputs_dpf_template_obj')
AutodockVS_9.inputPorts[2].configure(datatype='dpf_template')
## configure MacroNode output ports
AutodockVS_9.outputPorts[0].configure(name='GetMainURLFromList_newurl')
AutodockVS_9.outputPorts[0].configure(datatype='string')
AutodockVS_9.shrink()
## reset modifications ##
AutodockVS_9.resetTags()
AutodockVS_9.buildOriginalList()
def afterAddingToNetwork(self):
masterNet = self.macroNetwork
from NetworkEditor.macros import MacroNode
MacroNode.afterAddingToNetwork(self)
from Vision.StandardNodes import stdlib
from WebServices.VisionInterface.WSNodes import wslib
## building macro network ##
GromosCluster_33 = self
from traceback import print_exc
from Vision.StandardNodes import stdlib
from WebServices.VisionInterface.WSNodes import wslib
masterNet.getEditor().addLibraryInstance(wslib,"WebServices.VisionInterface.WSNodes", "wslib")
from WebServices.VisionInterface.WSNodes import addOpalServerAsCategory
try:
addOpalServerAsCategory("http://kryptonite.nbcr.net/opal2", replace=False)
except:
pass
try:
## saving node input Ports ##
input_Ports_34 = self.macroNetwork.ipNode
apply(input_Ports_34.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
except:
print "WARNING: failed to restore MacroInputNode named input Ports in network self.macroNetwork"
print_exc()
input_Ports_34=None
try:
## saving node output Ports ##
output_Ports_35 = self.macroNetwork.opNode
apply(output_Ports_35.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
output_Ports_35.move(236, 302)
except:
print "WARNING: failed to restore MacroOutputNode named output Ports in network self.macroNetwork"
print_exc()
output_Ports_35=None
try:
## saving node GROMOS_ClusterFiles_kryptonite_nbcr_net ##
from NetworkEditor.items import FunctionNode
GROMOS_ClusterFiles_kryptonite_nbcr_net_36 = FunctionNode(functionOrString='GROMOS_ClusterFiles_kryptonite_nbcr_net', host="http://kryptonite.nbcr.net/opal2", namedArgs={'expert_options': '', 'rmsd': '0.125', 'traj': '', 'prefix': '', 'default_options': '-o -g -dist -ev -sz -tr -ntr -clid -cl', 'active': '', 'localRun': False, 'method': 'gromos', 'execPath': ''}, constrkw={'functionOrString': "'GROMOS_ClusterFiles_kryptonite_nbcr_net'", 'host': '"http://kryptonite.nbcr.net/opal2"', 'namedArgs': {'expert_options': '', 'rmsd': '0.125', 'traj': '', 'prefix': '', 'default_options': '-o -g -dist -ev -sz -tr -ntr -clid -cl', 'active': '', 'localRun': False, 'method': 'gromos', 'execPath': ''}}, name='GROMOS_ClusterFiles_kryptonite_nbcr_net', library=wslib)
self.macroNetwork.addNode(GROMOS_ClusterFiles_kryptonite_nbcr_net_36,200,98)
apply(GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['expert_options'].configure, (), {'defaultValue': None})
apply(GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['rmsd'].configure, (), {'defaultValue': None, 'required': True})
apply(GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['traj'].configure, (), {'defaultValue': None, 'required': True})
apply(GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['prefix'].configure, (), {'defaultValue': None})
apply(GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['default_options'].configure, (), {'defaultValue': None})
apply(GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['active'].configure, (), {'defaultValue': None, 'required': True})
apply(GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['localRun'].configure, (), {'defaultValue': None})
apply(GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['method'].configure, (), {'defaultValue': None})
apply(GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['execPath'].configure, (), {'defaultValue': None})
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['expert_options'].widget.set(r"", run=False)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['rmsd'].rebindWidget()
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['rmsd'].widget.set(r"0.125", run=False)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['rmsd'].unbindWidget()
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['traj'].rebindWidget()
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['traj'].widget.set(r"", run=False)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['traj'].unbindWidget()
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['prefix'].widget.set(r"", run=False)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['default_options'].widget.set(r"-o -g -dist -ev -sz -tr -ntr -clid -cl", run=False)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['active'].rebindWidget()
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['active'].widget.set(r"", run=False)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['active'].unbindWidget()
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['localRun'].widget.set(0, run=False)
apply(GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['method'].widget.configure, (), {'choices': ('gromos', 'linkage', 'jarvis-patrick', 'monte-carlo', 'diagonalization')})
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['method'].widget.set(r"gromos", run=False)
GROMOS_ClusterFiles_kryptonite_nbcr_net_36.inputPortByName['execPath'].widget.set(r"", run=False)
apply(GROMOS_ClusterFiles_kryptonite_nbcr_net_36.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
except:
print "WARNING: failed to restore FunctionNode named GROMOS_ClusterFiles_kryptonite_nbcr_net in network self.macroNetwork"
print_exc()
GROMOS_ClusterFiles_kryptonite_nbcr_net_36=None
try:
## saving node GetClusterFrameLink ##
from WebServices.VisionInterface.WSNodes import GetMainURLFromListNode
GetClusterFrameLink_46 = GetMainURLFromListNode(constrkw={}, name='GetClusterFrameLink', library=wslib)
self.macroNetwork.addNode(GetClusterFrameLink_46,200,164)
apply(GetClusterFrameLink_46.inputPortByName['urls'].configure, (), {'defaultValue': None})
code = """def doit(self, urls):
url = urls[0]
filename = url.split('''/''')[len(url.split('''/'''))-1]
nurl = url.strip(filename)
nurl = nurl + '''cluster_frames'''
pass
self.outputData(newurl=nurl)
"""
GetClusterFrameLink_46.configure(function=code)
apply(GetClusterFrameLink_46.configure, (), {'paramPanelImmediate': 1, 'expanded': False})
except:
print "WARNING: failed to restore GetMainURLFromListNode named GetClusterFrameLink in network self.macroNetwork"
print_exc()
GetClusterFrameLink_46=None
try:
## saving node DownloadSaveDir ##
from WebServices.VisionInterface.WSNodes import DownloadSaveDirNode
DownloadSaveDir_51 = DownloadSaveDirNode(constrkw={}, name='DownloadSaveDir', library=wslib)
self.macroNetwork.addNode(DownloadSaveDir_51,253,241)
apply(DownloadSaveDir_51.inputPortByName['url'].configure, (), {'defaultValue': None})
apply(DownloadSaveDir_51.inputPortByName['path'].configure, (), {'defaultValue': None})
apply(DownloadSaveDir_51.inputPortByName['cutdirs'].configure, (), {'defaultValue': None})
DownloadSaveDir_51.inputPortByName['url'].rebindWidget()
DownloadSaveDir_51.inputPortByName['url'].widget.set(r"", run=False)
DownloadSaveDir_51.inputPortByName['url'].unbindWidget()
apply(DownloadSaveDir_51.configure, (), {'paramPanelImmediate': 1})
except:
print "WARNING: failed to restore DownloadSaveDirNode named DownloadSaveDir in network self.macroNetwork"
print_exc()
DownloadSaveDir_51=None
try:
## saving node Entry ##
from Vision.StandardNodes import EntryNE
Entry_54 = EntryNE(constrkw={}, name='Entry', library=stdlib)
self.macroNetwork.addNode(Entry_54,347,154)
apply(Entry_54.inputPortByName['entry'].configure, (), {'defaultValue': None})
Entry_54.inputPortByName['entry'].widget.set(r"3", run=False)
apply(Entry_54.configure, (), {'paramPanelImmediate': 1})
except:
print "WARNING: failed to restore EntryNE named Entry in network self.macroNetwork"
print_exc()
Entry_54=None
#self.macroNetwork.run()
self.macroNetwork.freeze()
## saving connections for network GromosCluster ##
input_Ports_34 = self.macroNetwork.ipNode
if input_Ports_34 is not None and GROMOS_ClusterFiles_kryptonite_nbcr_net_36 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_34, GROMOS_ClusterFiles_kryptonite_nbcr_net_36, "new", "traj", blocking=True
, splitratio=[0.45411042113261574, 0.54335719372693991])
except:
print "WARNING: failed to restore connection between input_Ports_34 and GROMOS_ClusterFiles_kryptonite_nbcr_net_36 in network self.macroNetwork"
if input_Ports_34 is not None and GROMOS_ClusterFiles_kryptonite_nbcr_net_36 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_34, GROMOS_ClusterFiles_kryptonite_nbcr_net_36, "new", "active", blocking=True
, splitratio=[0.50935546751136695, 0.51596797621119816])
except:
print "WARNING: failed to restore connection between input_Ports_34 and GROMOS_ClusterFiles_kryptonite_nbcr_net_36 in network self.macroNetwork"
if input_Ports_34 is not None and GROMOS_ClusterFiles_kryptonite_nbcr_net_36 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_34, GROMOS_ClusterFiles_kryptonite_nbcr_net_36, "new", "rmsd", blocking=True
, splitratio=[0.72697457023572398, 0.5609730307022871])
except:
print "WARNING: failed to restore connection between input_Ports_34 and GROMOS_ClusterFiles_kryptonite_nbcr_net_36 in network self.macroNetwork"
if GROMOS_ClusterFiles_kryptonite_nbcr_net_36 is not None and GetClusterFrameLink_46 is not None:
try:
self.macroNetwork.connectNodes(
GROMOS_ClusterFiles_kryptonite_nbcr_net_36, GetClusterFrameLink_46, "result", "urls", blocking=True
, splitratio=[0.72920790745169972, 0.25586352865051565])
except:
print "WARNING: failed to restore connection between GROMOS_ClusterFiles_kryptonite_nbcr_net_36 and GetClusterFrameLink_46 in network self.macroNetwork"
if GetClusterFrameLink_46 is not None and DownloadSaveDir_51 is not None:
try:
self.macroNetwork.connectNodes(
GetClusterFrameLink_46, DownloadSaveDir_51, "newurl", "url", blocking=True
, splitratio=[0.6813604229397745, 0.24060738045908744])
except:
print "WARNING: failed to restore connection between GetClusterFrameLink_46 and DownloadSaveDir_51 in network self.macroNetwork"
if input_Ports_34 is not None and DownloadSaveDir_51 is not None:
try:
self.macroNetwork.connectNodes(
input_Ports_34, DownloadSaveDir_51, "new", "path", blocking=True
, splitratio=[0.26234570709625593, 0.71051250549253275])
except:
print "WARNING: failed to restore connection between input_Ports_34 and DownloadSaveDir_51 in network self.macroNetwork"
output_Ports_35 = self.macroNetwork.opNode
if DownloadSaveDir_51 is not None and output_Ports_35 is not None:
try:
self.macroNetwork.connectNodes(
DownloadSaveDir_51, output_Ports_35, "output", "new", blocking=True
, splitratio=[0.32827353595918307, 0.22147048732628238])
except:
print "WARNING: failed to restore connection between DownloadSaveDir_51 and output_Ports_35 in network self.macroNetwork"
if Entry_54 is not None and DownloadSaveDir_51 is not None:
try:
self.macroNetwork.connectNodes(
Entry_54, DownloadSaveDir_51, "string", "cutdirs", blocking=True
, splitratio=[0.28715327854931738, 0.50903858482741082])
except:
print "WARNING: failed to restore connection between Entry_54 and DownloadSaveDir_51 in network self.macroNetwork"
self.macroNetwork.runOnNewData.value = False
## modifying MacroInputNode dynamic ports
input_Ports_34 = self.macroNetwork.ipNode
input_Ports_34.outputPorts[1].configure(name='GROMOS_ClusterFiles_kryptonite_nbcr_net_traj')
input_Ports_34.outputPorts[2].configure(name='GROMOS_ClusterFiles_kryptonite_nbcr_net_active')
input_Ports_34.outputPorts[3].configure(name='GROMOS_ClusterFiles_kryptonite_nbcr_net_rmsd')
input_Ports_34.outputPorts[4].configure(name='DownloadSaveDir_path')
## modifying MacroOutputNode dynamic ports
output_Ports_35 = self.macroNetwork.opNode
output_Ports_35.inputPorts[1].configure(singleConnection='auto')
output_Ports_35.inputPorts[1].configure(name='DownloadSaveDir_output')
## configure MacroNode input ports
GromosCluster_33.inputPorts[0].configure(name='GROMOS_ClusterFiles_kryptonite_nbcr_net_traj')
GromosCluster_33.inputPorts[0].configure(datatype='string')
GromosCluster_33.inputPorts[1].configure(name='GROMOS_ClusterFiles_kryptonite_nbcr_net_active')
GromosCluster_33.inputPorts[1].configure(datatype='string')
GromosCluster_33.inputPorts[2].configure(name='GROMOS_ClusterFiles_kryptonite_nbcr_net_rmsd')
GromosCluster_33.inputPorts[2].configure(datatype='string')
GromosCluster_33.inputPorts[3].configure(name='DownloadSaveDir_path')
GromosCluster_33.inputPorts[3].configure(datatype='string')
## configure MacroNode output ports
GromosCluster_33.outputPorts[0].configure(name='DownloadSaveDir_output')
GromosCluster_33.outputPorts[0].configure(datatype='string')
GromosCluster_33.shrink()
## reset modifications ##
GromosCluster_33.resetTags()
GromosCluster_33.buildOriginalList()
