BiometalDB MOL Server

9414 MOLfiles available.

• Browse complexes (with 2D structures)
• 🔷 C^C·N^N families — Ir(III)/Os(II)/Ru(II) octahedra from κ²-C,C bis-carbene + κ²-N,N chelates: all compositions, every stereoisomer + Δ/Λ enantiomer pairs, T-REX records, 3D
• 🔶 Ir C^N families — Ir(III) [Ir(C^N)₂(N^N)] (2 C,N + 1 N,N) & [Ir(C^N)₃] (3 C,N), neutral/cationic
• 🧬 Ir(III) Conformer Browser — 6,337 GFN2-xTB-optimized (correct-charge) distinct conformers for 427 Ir(III) complexes
• 🌀 Ir[(C₆H₄)₂PPh₂]₃ (D3) Conformers — 188 distinct minima (CREST→GFN2-xTB→CENSO ΔG) for the homoleptic Ir(III) phosphonium complex, 3D viewer + energies
• 📊 D-MPNN Scoring (Ru donor prediction results)
• 🧪 3D Structure Reconstruction — QM-ready geometries (Architector + GFN2-xTB), Λ/Δ enantiomers, TREXIO records, per-compound archives, manual review
• 🧬 Ligand Library — unique ligands grouped by chemical type (denticity, donors, hemilability, frequency)
• GET /mol3/{id} — download MOL
• GET /complexes/{id} — detail view with structure

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