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compute_ani_batch

sci_form::ani::api

Function compute_ani_batch 

Source 
pub fn compute_ani_batch(
    molecules: &[(&[u8], &[[f64; 3]])],
    config: &AniConfig,
    models: &HashMap<u8, FeedForwardNet>,
) -> Vec<Result<AniResult, String>>
Expand description

Batch-compute ANI energies for multiple molecules in parallel.