BiometalDB MOL Server
7128 MOLfiles available.
- Browse complexes (with 2D structures)
- ๐ D-MPNN Scoring (Ru donor prediction results)
- ๐งช 3D Structure Reconstruction โ QM-ready geometries (Architector + GFN2-xTB), ฮ/ฮ enantiomers, TREXIO records, per-compound archives, manual review
- ๐งฌ Ligand Library โ unique ligands grouped by chemical type (denticity, donors, hemilability, frequency)
GET /mol3/{id} โ download MOL
GET /complexes/{id} โ detail view with structure
Datasette: localhost:8501