ducksmiles: bump to 0.5.0

[nkwork9999]

Updates ducksmiles to 0.5.0 (ref 6a66b485).

New since 0.4.0, all RDKit-faithful ports with SQL tests in-repo:

• Bit-fingerprint similarity family over raw fingerprint BLOBs (ported from DataStructs/BitOps.cpp): dice_bit, cosine_bit, kulczynski_bit, sokal_bit, mcconnaughey_bit, asymmetric_bit, braun_blanquet_bit, russel_bit, and asymmetric tversky_bit(a, b, α, β) — joining the existing tanimoto_bit.
• mol_mr — Wildman-Crippen molar refractivity (shares the LogP atom-contribution table).
• qed — QED drug-likeness, a port of RDKit Chem.QED; reproduces the QED.py reference values closely.
• Ring-count descriptors — num_saturated_rings, num_aliphatic_rings, and the aromatic/saturated/aliphatic × heterocycle/carbocycle splits (RDKit rdMolDescriptors).

No build-system or metadata changes beyond the version bump and ref. Builds clean against the pinned DuckDB; the in-repo SQL test suite passes (111 assertions).

[nkwork9999]

Updated the 0.5.0 ref to the just-merged in-silico docking release (96c85cc). This version adds, on top of the existing descriptors / fingerprints / similarity / scaffold tooling:

• Drug-likeness & toxicophore filtering: admet_json, druglikeness_pass(smiles, rule) (Lipinski/Veber/Ghose/Egan/Muegge/Lead), lipinski_violations, structural_alerts_json (Brenk/PAINS catalogue).
• In-silico docking pipeline: smiles_to_pdbqt (DG + L-BFGS conformer), prepare_receptor(pdb, ph) (pH protonation + polar-H), dock(...) (flexible torsion-tree docking, Vina-style scoring + 3D affinity maps).
• Benchmark harness: roc_auc, enrichment_factor, bedroc.

Still pure Rust core (no RDKit), MIT. 546 Rust unit tests pass; full pipeline verified end-to-end against the bundled DuckDB.

[carlopi]

Closing and reopening to re-trigger CI on v1.5.4.