Python loadSMI 예제들

예제 #1

파일: AZorngSimDesc.py 프로젝트: AZCompTox/AZOrange

 def setUp(self):
     
     smiDataPath = os.path.join(AZOC.AZORANGEHOME,"tests/source/data/mol.smi")
     activesDataPath = os.path.join(AZOC.AZORANGEHOME,"tests/source/data/ace_fmc.smi")
     self.smiData = dataUtilities.loadSMI(smiDataPath)
     self.activesData = dataUtilities.loadSMI(activesDataPath)
     self.methods = SimBoostedQSAR.methods.values()[0:1]

예제 #2

파일: AZorngSimDesc.py 프로젝트: tojojames/AZOrange

    def setUp(self):

        smiDataPath = os.path.join(AZOC.AZORANGEHOME,
                                   "tests/source/data/mol.smi")
        activesDataPath = os.path.join(AZOC.AZORANGEHOME,
                                       "tests/source/data/ace_fmc.smi")
        self.smiData = dataUtilities.loadSMI(smiDataPath)
        self.activesData = dataUtilities.loadSMI(activesDataPath)
        self.methods = SimBoostedQSAR.methods.values()[0:1]

예제 #3

파일: OWSimBoostedQSAR.py 프로젝트: AZCompTox/AZOrange

 def loadActives(self):
     self.error()
     self.warning()
     if os.path.isfile(self.activesFile):
         actives = dataUtilities.loadSMI(self.activesFile)
         self.actives = []
         if not actives or len(actives) < 1 or "SMILES" not in actives.domain:
             self.error("Bad formatted file for Actives")
         else:
             for ex in actives:
                 self.actives.append(str(ex["SMILES"].value))
     else:
         self.error("File '" + str(self.activesFile) + "' was not found!")
         self.actives = None

예제 #4

파일: OWSimBoostedQSAR.py 프로젝트: tojojames/AZOrange

 def loadActives(self):
     self.error()
     self.warning()
     if os.path.isfile(self.activesFile):
         actives = dataUtilities.loadSMI(self.activesFile)
         self.actives = []
         if not actives or len(
                 actives) < 1 or "SMILES" not in actives.domain:
             self.error("Bad formatted file for Actives")
         else:
             for ex in actives:
                 self.actives.append(str(ex["SMILES"].value))
     else:
         self.error("File '" + str(self.activesFile) + "' was not found!")
         self.actives = None

예제 #5

파일: AZorngCinfonyTest.py 프로젝트: tojojames/AZOrange

 def setUp(self):
     
     smiDataPath = os.path.join(AZOC.AZORANGEHOME,"tests/source/data/mol.smi")
     self.smiData = dataUtilities.loadSMI(smiDataPath)

예제 #6

파일: AZorngCinfonyTest.py 프로젝트: AZCompTox/AZOrange

 def setUp(self):
     
     smiDataPath = os.path.join(AZOC.AZORANGEHOME,"tests/source/data/mol.smi")
     self.smiData = dataUtilities.loadSMI(smiDataPath)