Ejemplos de FeatMapUtils.MergeFeatPoints en Python

Lenguaje de programación: Python

Namespace/Package Name: rdkit.Chem.FeatMaps

Clase / Tipo: FeatMapUtils

Método / Función: MergeFeatPoints

Ejemplos en hotexamples.com: 4

Python FeatMapUtils.MergeFeatPoints - 4 ejemplos encontrados. Estos son los ejemplos en Python del mundo real mejor valorados de rdkit.Chem.FeatMaps.FeatMapUtils.MergeFeatPoints extraídos de proyectos de código abierto. Puedes valorar ejemplos para ayudarnos a mejorar la calidad de los ejemplos.

Métodos usados con frecuencia

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MergeFeatPoints(4)

CombineFeatMaps(1)

Métodos usados con frecuencia

MergeFeatPoints (4)

CombineFeatMaps (1)

Ejemplo n.º 1

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Archivo: UnitTestFeatMapUtils.py Proyecto: Kaziaa/rdkit-1

    def test1BasicsRepeated(self):
        txt = self.paramTxt + """
BeginPoints
  family=Acceptor pos=(0.7, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.0, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.2, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.3, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(4.0, 0.0, 0.0) weight=1.0
EndPoints
    """
        self.p.SetData(txt)
        fm1 = self.p.Parse()

        self.assertTrue(fm1.GetNumFeatures() == 5)
        self.assertTrue(
            FeatMapUtils.MergeFeatPoints(fm1,
                                         FeatMapUtils.MergeMetric.Distance))
        self.assertTrue(fm1.GetNumFeatures() == 4)
        self.assertTrue(pteq(fm1.GetFeature(0).GetPos(), Point3D(0.7, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(1).GetPos(), Point3D(1.0, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(2).GetPos(), Point3D(1.25, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(3).GetPos(), Point3D(4.0, 0, 0)))

        self.assertTrue(
            FeatMapUtils.MergeFeatPoints(fm1,
                                         FeatMapUtils.MergeMetric.Distance))
        self.assertTrue(fm1.GetNumFeatures() == 3)
        self.assertTrue(pteq(fm1.GetFeature(0).GetPos(), Point3D(0.7, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(1).GetPos(), Point3D(1.125, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(2).GetPos(), Point3D(4.0, 0, 0)))

        self.assertTrue(
            FeatMapUtils.MergeFeatPoints(fm1,
                                         FeatMapUtils.MergeMetric.Distance))
        self.assertTrue(fm1.GetNumFeatures() == 2)
        self.assertTrue(pteq(
            fm1.GetFeature(0).GetPos(), Point3D(0.9125, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(1).GetPos(), Point3D(4.0, 0, 0)))

Ejemplo n.º 2

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Archivo: UnitTestFeatMapUtils.py Proyecto: Kaziaa/rdkit-1

    def test1Basics(self):
        txt = self.paramTxt + """
BeginPoints
  family=Acceptor pos=(1.0, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.1, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(3.0, 0.0, 0.0) weight=1.0
EndPoints
    """
        self.p.SetData(txt)
        fm1 = self.p.Parse()

        self.assertTrue(fm1.GetNumFeatures() == 3)
        self.assertFalse(FeatMapUtils.MergeFeatPoints(fm1))
        self.assertTrue(
            FeatMapUtils.MergeFeatPoints(fm1,
                                         FeatMapUtils.MergeMetric.Distance))
        self.assertTrue(fm1.GetNumFeatures() == 2)
        self.assertTrue(pteq(fm1.GetFeature(0).GetPos(), Point3D(1.05, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(1).GetPos(), Point3D(3.0, 0, 0)))

        txt = self.paramTxt + """
BeginPoints
  family=Acceptor pos=(1.0, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.1, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(3.0, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(4.0, 0.0, 0.0) weight=1.0
EndPoints
    """
        self.p.SetData(txt)
        fm1 = self.p.Parse()

        self.assertTrue(fm1.GetNumFeatures() == 4)
        self.assertTrue(
            FeatMapUtils.MergeFeatPoints(fm1,
                                         FeatMapUtils.MergeMetric.Distance))
        self.assertTrue(fm1.GetNumFeatures() == 2)
        self.assertTrue(pteq(fm1.GetFeature(0).GetPos(), Point3D(1.05, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(1).GetPos(), Point3D(3.5, 0, 0)))

        txt = self.paramTxt + """
BeginPoints
  family=Acceptor pos=(1.0, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.2, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.3, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(4.0, 0.0, 0.0) weight=1.0
EndPoints
    """
        self.p.SetData(txt)
        fm1 = self.p.Parse()

        self.assertTrue(fm1.GetNumFeatures() == 4)
        self.assertTrue(
            FeatMapUtils.MergeFeatPoints(fm1,
                                         FeatMapUtils.MergeMetric.Distance))
        self.assertTrue(fm1.GetNumFeatures() == 3)
        self.assertTrue(pteq(fm1.GetFeature(0).GetPos(), Point3D(1.00, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(1).GetPos(), Point3D(1.25, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(2).GetPos(), Point3D(4.0, 0, 0)))

        txt = self.paramTxt + """
BeginPoints
  family=Acceptor pos=(1.0, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.2, 0.0, 0.0) weight=3.0
  family=Acceptor pos=(1.3, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(4.0, 0.0, 0.0) weight=1.0
EndPoints
    """
        self.p.SetData(txt)
        fm1 = self.p.Parse()

        self.assertTrue(fm1.GetNumFeatures() == 4)
        self.assertTrue(
            FeatMapUtils.MergeFeatPoints(
                fm1,
                FeatMapUtils.MergeMetric.Distance,
                mergeMethod=FeatMapUtils.MergeMethod.Average))
        self.assertTrue(fm1.GetNumFeatures() == 3)
        self.assertTrue(pteq(fm1.GetFeature(0).GetPos(), Point3D(1.00, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(1).GetPos(), Point3D(1.25, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(2).GetPos(), Point3D(4.0, 0, 0)))

        self.p.SetData(txt)
        fm1 = self.p.Parse()
        self.assertTrue(fm1.GetNumFeatures() == 4)
        self.assertTrue(
            FeatMapUtils.MergeFeatPoints(
                fm1,
                FeatMapUtils.MergeMetric.Distance,
                mergeMethod=FeatMapUtils.MergeMethod.WeightedAverage))
        self.assertTrue(fm1.GetNumFeatures() == 3)
        self.assertTrue(pteq(fm1.GetFeature(0).GetPos(), Point3D(1.00, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(1).GetPos(), Point3D(1.225, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(2).GetPos(), Point3D(4.0, 0, 0)))

        self.p.SetData(txt)
        fm1 = self.p.Parse()
        self.assertTrue(fm1.GetNumFeatures() == 4)
        self.assertTrue(
            FeatMapUtils.MergeFeatPoints(
                fm1,
                FeatMapUtils.MergeMetric.Distance,
                mergeMethod=FeatMapUtils.MergeMethod.UseLarger))
        self.assertTrue(fm1.GetNumFeatures() == 3)
        self.assertTrue(pteq(fm1.GetFeature(0).GetPos(), Point3D(1.00, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(1).GetPos(), Point3D(1.2, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(2).GetPos(), Point3D(4.0, 0, 0)))

        # Order of points doesn't matter
        txt = self.paramTxt + """
BeginPoints
  family=Acceptor pos=(1.0, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.3, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.2, 0.0, 0.0) weight=3.0
  family=Acceptor pos=(4.0, 0.0, 0.0) weight=1.0
EndPoints
    """
        self.p.SetData(txt)
        fm1 = self.p.Parse()
        self.assertTrue(fm1.GetNumFeatures() == 4)
        self.assertTrue(
            FeatMapUtils.MergeFeatPoints(
                fm1,
                FeatMapUtils.MergeMetric.Distance,
                mergeMethod=FeatMapUtils.MergeMethod.UseLarger))
        self.assertTrue(fm1.GetNumFeatures() == 3)
        self.assertTrue(pteq(fm1.GetFeature(0).GetPos(), Point3D(1.00, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(1).GetPos(), Point3D(1.2, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(2).GetPos(), Point3D(4.0, 0, 0)))

        self.assertRaises(ValueError,
                          FeatMapUtils.MergeFeatPoints,
                          fm1,
                          FeatMapUtils.MergeMetric.Distance,
                          mergeMethod='typo')

Ejemplo n.º 3

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Archivo: UnitTestFeatMapUtils.py Proyecto: Kaziaa/rdkit-1

    def test2ScoreBasics(self):
        txt = self.paramTxt + """
BeginPoints
  family=Acceptor pos=(1.0, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.2, 0.0, 0.0) weight=3.0
  family=Acceptor pos=(4.0, 0.0, 0.0) weight=1.0
EndPoints
    """
        self.p.SetData(txt)
        fm1 = self.p.Parse()

        self.assertTrue(fm1.GetNumFeatures() == 3)
        self.assertTrue(
            FeatMapUtils.MergeFeatPoints(
                fm1,
                FeatMapUtils.MergeMetric.Overlap,
                mergeMethod=FeatMapUtils.MergeMethod.Average))
        self.assertTrue(fm1.GetNumFeatures() == 2)
        self.assertTrue(pteq(fm1.GetFeature(0).GetPos(), Point3D(1.1, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(1).GetPos(), Point3D(4.0, 0, 0)))

        txt = self.paramTxt + """
BeginPoints
  family=Acceptor pos=(1.0, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.1, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.3, 0.0, 0.0) weight=3.0
  family=Acceptor pos=(4.0, 0.0, 0.0) weight=1.0
EndPoints
    """
        self.p.SetData(txt)
        fm1 = self.p.Parse()

        self.assertTrue(fm1.GetNumFeatures() == 4)
        self.assertTrue(
            FeatMapUtils.MergeFeatPoints(
                fm1,
                FeatMapUtils.MergeMetric.Overlap,
                mergeMethod=FeatMapUtils.MergeMethod.Average))
        self.assertTrue(fm1.GetNumFeatures() == 3)
        self.assertTrue(pteq(fm1.GetFeature(0).GetPos(), Point3D(1.15, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(1).GetPos(), Point3D(1.1, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(2).GetPos(), Point3D(4.0, 0, 0)))

        txt = self.paramTxt + """
BeginPoints
  family=Acceptor pos=(1.0, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.2, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.6, 0.0, 0.0) weight=3.0
  family=Acceptor pos=(4.0, 0.0, 0.0) weight=1.0
EndPoints
    """
        self.p.SetData(txt)
        fm1 = self.p.Parse()

        self.assertTrue(fm1.GetNumFeatures() == 4)
        self.assertTrue(
            FeatMapUtils.MergeFeatPoints(
                fm1,
                FeatMapUtils.MergeMetric.Overlap,
                mergeMethod=FeatMapUtils.MergeMethod.Average))
        self.assertTrue(fm1.GetNumFeatures() == 3)
        self.assertTrue(pteq(fm1.GetFeature(0).GetPos(), Point3D(1.0, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(1).GetPos(), Point3D(1.4, 0, 0)))
        self.assertTrue(pteq(fm1.GetFeature(2).GetPos(), Point3D(4.0, 0, 0)))

Ejemplo n.º 4

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    def test1Basics(self):
        txt = self.paramTxt + """
BeginPoints
  family=Acceptor pos=(1.0, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.1, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(3.0, 0.0, 0.0) weight=1.0
EndPoints
    """
        self.p.SetData(txt)
        fm1 = self.p.Parse()

        self.failUnless(fm1.GetNumFeatures() == 3)
        self.failIf(FeatMapUtils.MergeFeatPoints(fm1))
        self.failUnless(
            FeatMapUtils.MergeFeatPoints(fm1,
                                         FeatMapUtils.MergeMetric.Distance))
        self.failUnless(fm1.GetNumFeatures() == 2)
        self.failUnless(pteq(fm1.GetFeature(0).GetPos(), Point3D(1.05, 0, 0)))
        self.failUnless(pteq(fm1.GetFeature(1).GetPos(), Point3D(3.0, 0, 0)))

        txt = self.paramTxt + """
BeginPoints
  family=Acceptor pos=(1.0, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.1, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(3.0, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(4.0, 0.0, 0.0) weight=1.0
EndPoints
    """
        self.p.SetData(txt)
        fm1 = self.p.Parse()

        self.failUnless(fm1.GetNumFeatures() == 4)
        self.failUnless(
            FeatMapUtils.MergeFeatPoints(fm1,
                                         FeatMapUtils.MergeMetric.Distance))
        self.failUnless(fm1.GetNumFeatures() == 2)
        self.failUnless(pteq(fm1.GetFeature(0).GetPos(), Point3D(1.05, 0, 0)))
        self.failUnless(pteq(fm1.GetFeature(1).GetPos(), Point3D(3.5, 0, 0)))

        txt = self.paramTxt + """
BeginPoints
  family=Acceptor pos=(1.0, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.2, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.3, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(4.0, 0.0, 0.0) weight=1.0
EndPoints
    """
        self.p.SetData(txt)
        fm1 = self.p.Parse()

        self.failUnless(fm1.GetNumFeatures() == 4)
        self.failUnless(
            FeatMapUtils.MergeFeatPoints(fm1,
                                         FeatMapUtils.MergeMetric.Distance))
        self.failUnless(fm1.GetNumFeatures() == 3)
        self.failUnless(pteq(fm1.GetFeature(0).GetPos(), Point3D(1.00, 0, 0)))
        self.failUnless(pteq(fm1.GetFeature(1).GetPos(), Point3D(1.25, 0, 0)))
        self.failUnless(pteq(fm1.GetFeature(2).GetPos(), Point3D(4.0, 0, 0)))

        txt = self.paramTxt + """
BeginPoints
  family=Acceptor pos=(1.0, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(1.2, 0.0, 0.0) weight=3.0
  family=Acceptor pos=(1.3, 0.0, 0.0) weight=1.0
  family=Acceptor pos=(4.0, 0.0, 0.0) weight=1.0
EndPoints
    """
        self.p.SetData(txt)
        fm1 = self.p.Parse()

        self.failUnless(fm1.GetNumFeatures() == 4)
        self.failUnless(
            FeatMapUtils.MergeFeatPoints(
                fm1,
                FeatMapUtils.MergeMetric.Distance,
                mergeMethod=FeatMapUtils.MergeMethod.Average))
        self.failUnless(fm1.GetNumFeatures() == 3)
        self.failUnless(pteq(fm1.GetFeature(0).GetPos(), Point3D(1.00, 0, 0)))
        self.failUnless(pteq(fm1.GetFeature(1).GetPos(), Point3D(1.25, 0, 0)))
        self.failUnless(pteq(fm1.GetFeature(2).GetPos(), Point3D(4.0, 0, 0)))

        self.p.SetData(txt)
        fm1 = self.p.Parse()
        self.failUnless(fm1.GetNumFeatures() == 4)
        self.failUnless(
            FeatMapUtils.MergeFeatPoints(
                fm1,
                FeatMapUtils.MergeMetric.Distance,
                mergeMethod=FeatMapUtils.MergeMethod.WeightedAverage))
        self.failUnless(fm1.GetNumFeatures() == 3)
        self.failUnless(pteq(fm1.GetFeature(0).GetPos(), Point3D(1.00, 0, 0)))
        self.failUnless(pteq(fm1.GetFeature(1).GetPos(), Point3D(1.225, 0, 0)))
        self.failUnless(pteq(fm1.GetFeature(2).GetPos(), Point3D(4.0, 0, 0)))

        self.p.SetData(txt)
        fm1 = self.p.Parse()
        self.failUnless(fm1.GetNumFeatures() == 4)
        self.failUnless(
            FeatMapUtils.MergeFeatPoints(
                fm1,
                FeatMapUtils.MergeMetric.Distance,
                mergeMethod=FeatMapUtils.MergeMethod.UseLarger))
        self.failUnless(fm1.GetNumFeatures() == 3)
        self.failUnless(pteq(fm1.GetFeature(0).GetPos(), Point3D(1.00, 0, 0)))
        self.failUnless(pteq(fm1.GetFeature(1).GetPos(), Point3D(1.2, 0, 0)))
        self.failUnless(pteq(fm1.GetFeature(2).GetPos(), Point3D(4.0, 0, 0)))