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def test_examplevec():
m = pybel.readstring('smi','c1ccccc1CO')
m.addh()
m.make3D()
c = molgrid.CoordinateSet(m,molgrid.ElementIndexTyper())
c2 = molgrid.CoordinateSet(m)
c2.make_vector_types() #this should not screw up index types
ex = molgrid.Example()
ex.coord_sets.append(c)
ex.labels.append(0)
ex2 = molgrid.Example()
ex2.coord_sets.append(c2)
ex2.labels.append(1)
evec = molgrid.ExampleVec([ex,ex2])
def test_example_merge():
m = pybel.readstring('smi','c1ccccc1CO')
m.addh()
m.make3D()
c = molgrid.CoordinateSet(m,molgrid.ElementIndexTyper())
c2 = molgrid.CoordinateSet(m)
c2.make_vector_types() #this should not screw up index types
ex = molgrid.Example()
ex.coord_sets.append(c)
ex.coord_sets.append(c2)
assert ex.num_types() == (c.max_type + c2.max_type)
assert ex.num_coordinates() == (c.coords.dimension(0)+c2.type_index.size())
c3 = ex.merge_coordinates()
assert c3.coords.tonumpy().shape == (24,3)
t = np.concatenate([c.type_index.tonumpy(),c2.type_index.tonumpy()+c.max_type])
assert np.array_equal(t, c3.type_index.tonumpy())
#test merging without unique types, which makes no sense
c4 = ex.merge_coordinates(0,False)
assert c4.coords.tonumpy().shape == (24,3)
t = np.concatenate([c.type_index.tonumpy(),c2.type_index.tonumpy()])
assert np.array_equal(t, c4.type_index.tonumpy())
def test_examplevec():
m = pybel.readstring('smi','c1ccccc1CO')
m.addh()
m.make3D()
c = molgrid.CoordinateSet(m,molgrid.ElementIndexTyper())
c2 = molgrid.CoordinateSet(m)
c2.make_vector_types() #this should not screw up index types
ex = molgrid.Example()
ex.coord_sets.append(c)
ex.labels.append(0)
ex2 = molgrid.Example()
ex2.coord_sets.append(c2)
ex2.labels.append(1)
evec = molgrid.ExampleVec([ex,ex2])