GetTFDMatrix

nvmolkit.tfd.GetTFDMatrix(

mol,

useWeights: bool = True,

maxDev: str = 'equal',

symmRadius: int = 2,

ignoreColinearBonds: bool = True,

return_type: str = 'list',

) → list[float] | ndarray | Tensor

Calculate the TFD matrix for conformers of a molecule.

Convenience wrapper over GetTFDMatrices for a single molecule.

Parameters:

• mol – RDKit molecule with multiple conformers.

• useWeights – If True (default), use distance-based torsion weights.

• maxDev – Normalization mode (‘equal’ or ‘spec’).

• symmRadius – Radius for atom invariants (default: 2).

• ignoreColinearBonds – If True (default), ignore colinear bonds.

• return_type – Output format: ‘list’ (default): Python list of floats (RDKit-compatible). ‘numpy’: numpy float32 array. ‘tensor’: GPU torch.Tensor (no D2H copy).

Returns:

Lower triangular TFD matrix as a flat list, numpy array, or GPU tensor.