Function embed_diverse 

pub fn embed_diverse(
    smiles: &str,
    n_conformers: usize,
    rmsd_cutoff: f64,
    base_seed: u64,
) -> Vec<ConformerResult>

Generate multiple conformers for a SMILES and filter by Butina RMSD clustering.

Generates n_conformers embeddings with different seeds, then clusters the successful ones by RMSD and returns only the cluster centroids (diverse set).

Arguments

• smiles: SMILES string
• n_conformers: number of embedding attempts (different seeds)
• rmsd_cutoff: RMSD threshold for clustering (Å), typically 1.0
• base_seed: base seed for reproducibility (seeds = base_seed..base_seed+n_conformers)