def GenerateSubshapeShape(self, cmpd, confId=-1, addSkeleton=True, **kwargs):
shape = SubshapeObjects.ShapeWithSkeleton()
shape.grid = Geometry.UniformGrid3D(self.gridDims[0], self.gridDims[1], self.gridDims[2],
self.gridSpacing)
AllChem.EncodeShape(cmpd, shape.grid, ignoreHs=False, confId=confId)
if addSkeleton:
conf = cmpd.GetConformer(confId)
self.GenerateSubshapeSkeleton(shape, conf, **kwargs)
return shape
def SampleSubshape(self, subshape1, newSpacing):
ogrid = subshape1.grid
rgrid = Geometry.UniformGrid3D(self.gridDims[0], self.gridDims[1], self.gridDims[2], newSpacing)
for idx in range(rgrid.GetSize()):
l = rgrid.GetGridPointLoc(idx)
v = ogrid.GetValPoint(l)
rgrid.SetVal(idx, v)
res = SubshapeObjects.ShapeWithSkeleton()
res.grid = rgrid
return res