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rdkit_path_fp

Function rdkit_path_fp 

Source
pub fn rdkit_path_fp(mol: &Molecule) -> BitVec2048
Expand description

Compute RDKit path fingerprint (Daylight-like, with bond types).

Enumerates all simple paths up to max_path_len, hashes each path (including bond order types), and sets corresponding bits in a 2048-bit fingerprint.