Auto3D.SPE.calc_spe

Auto3D.SPE.calc_spe(path: str, model_name: str, gpu_idx: int = 0) → str

Calculates single point energy.

Parameters:

• path – Input sdf file.

• model_name – AIMNET, ANI2x, userNNP, or ANI2xt.

• gpu_idx – GPU cuda index. Defaults to 0.

Returns:

Path to output SDF file with energies.