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compute_ecfp_batch

Function compute_ecfp_batch 

Source
pub fn compute_ecfp_batch(
    smiles_list: &[&str],
    radius: usize,
    n_bits: usize,
) -> Result<Vec<ECFPFingerprint>, String>
Expand description

Compute ECFP fingerprints for a batch of SMILES (parallelized with rayon when enabled).