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def test_coords2grid():
gmaker = molgrid.GridMaker(resolution=0.5,
dimension=23.5,
radius_scale=1,
radius_type_indexed=True)
n_types = molgrid.defaultGninaLigandTyper.num_types()
radii = np.array(list(molgrid.defaultGninaLigandTyper.get_type_radii()),np.float32)
dims = gmaker.grid_dimensions(n_types)
grid_size = dims[0] * dims[1] * dims[2] * dims[3]
c2grid = molgrid.Coords2Grid(gmaker, center=(0,0,0))
n_atoms = 2
batch_size = 1
coords = nn.Parameter(torch.randn(n_atoms, 3,device='cuda'))
types = nn.Parameter(torch.randn(n_atoms, n_types+1,device='cuda'))
coords.data[0,:] = torch.tensor([ 1,0,0])
coords.data[1,:] = torch.tensor([-1,0,0])
types.data[...] = 0
types.data[:,10] = 1
batch_radii = torch.tensor(np.tile(radii, (batch_size, 1)), dtype=torch.float32, device='cuda')
def test_coordset_from_mol_vec():
m = pybel.readstring('smi','c1ccccc1CO')
m.addh()
m.make3D()
c = molgrid.CoordinateSet(m) #default gnina ligand types
c.make_vector_types(True, molgrid.defaultGninaLigandTyper.get_type_radii())
assert c.type_vector.dimension(1) == 15
assert c.radii.dimension(0) == 15
assert c.has_vector_types()