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compute_eht_or_uff_fallback

sci_form

Function compute_eht_or_uff_fallback 

Source 
pub fn compute_eht_or_uff_fallback(
    smiles: &str,
    elements: &[u8],
    positions: &[[f64; 3]],
    allow_experimental_eht: bool,
) -> Result<ElectronicWorkflowResult, String>
Expand description

Compute electronic properties with automatic fallback to UFF energy.

If EHT is unsupported for the element set, this function routes directly to UFF. If EHT is experimental and allow_experimental_eht is false, it also routes to UFF.