BiometalDB MOL Server

7128 MOLfiles available.

• Browse complexes (with 2D structures)
• 📊 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

Datasette: localhost:8501