D-MPNN Scoring — BiometalDB

rdmetallics.net (363)Sequential multi-lig (7058)Single-ligand (939)⇄ Compare

Exact (1.0)

2026

Partial (>0)

4945

No match

0.159

Mean score

#2684 2 Ru(3) — 3 candidates

GT: {"N": 3, "S": 1, "P": 2} Pred: {"S": 3, "P": 3}

0.33

Candidates → Complex detail MOL 3D Viewer

#2700 1 Ru(3) — 2 candidates

GT: {"N": 3, "S": 1, "P": 1} Pred: {"S": 2, "P": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#3347 6 Ru(2) — 1 candidates

GT: {"N": 2, "O": 4} Pred: {"N": 1, "O": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#3363 3 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 18}

0.33

Candidates → Complex detail MOL 3D Viewer

#3628 Complex 1 Ru(3) — 1 candidates

GT: {"N": 6} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#3629 Complex 2 Ru(3) — 1 candidates

GT: {"N": 6} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#3630 Complex 3 Ru(3) — 1 candidates

GT: {"N": 6} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#3832 RMC3 Ru(2) — 5 candidates

GT: {"N": 6} Pred: {"N": 18}

0.33

Candidates → Complex detail MOL 3D Viewer

#3833 RMC4,Ru2 Ru(2) — 5 candidates

GT: {"N": 6} Pred: {"N": 18}

0.33

Candidates → Complex detail MOL 3D Viewer

#3860 Ru1 Ru(2) — 5 candidates

GT: {"N": 6} Pred: {"N": 18}

0.33

Candidates → Complex detail MOL 3D Viewer

#3973 4 Ru(2) — 1 candidates

GT: {"O": 2, "N": 2, "P": 2} Pred: {"N": 1, "O": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#3974 5 Ru(2) — 1 candidates

GT: {"O": 2, "N": 2, "P": 2} Pred: {"N": 1, "O": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#3975 6 Ru(2) — 1 candidates

GT: {"O": 2, "N": 2, "P": 2} Pred: {"N": 1, "O": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#3976 1 Ru(2) — 3 candidates

GT: {"N": 3, "O": 1, "P": 2} Pred: {"O": 3, "P": 3}

0.33

Candidates → Complex detail MOL 3D Viewer

#3998 3 Ru(3) — 1 candidates

GT: {"N": 2, "O": 1} Pred: {"N": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#3999 4 Ru(3) — 1 candidates

GT: {"N": 2, "O": 1} Pred: {"N": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#4003 1 Ru(3) — 2 candidates

GT: {"O": 1, "N": 3, "P": 1} Pred: {"O": 2, "P": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#4004 2 Ru(3) — 2 candidates

GT: {"O": 1, "N": 3, "P": 1} Pred: {"O": 2, "P": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#4174 3 Ru(3) — 2 candidates

GT: {"N": 3, "S": 1, "P": 1} Pred: {"S": 2, "P": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#4201 2 Ru(2) — 1 candidates

GT: {"N": 2} Pred: {"O": 1, "N": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#4298 Ru(III)-SMX Ru(3) — 1 candidates

GT: {"N": 3} Pred: {"N": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#4302 2 Ru(3) — 3 candidates

GT: {"O": 2, "S": 2, "N": 2} Pred: {"S": 5, "N": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#4365 Complex 8 Ru(2) — 1 candidates

GT: {"N": 1, "O": 2} Pred: {"N": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#4366 Complex 10 Ru(2) — 1 candidates

GT: {"N": 1, "O": 2} Pred: {"N": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#4461 1 Ru(2) — 1 candidates

GT: {"O": 2, "N": 2, "P": 2} Pred: {"O": 1, "N": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#4566 (ClChrTS)2Ru Ru(2) — 2 candidates

GT: {"N": 6} Pred: {"N": 3, "S": 3}

0.33

Candidates → Complex detail MOL 3D Viewer

#4567 (MeOChrTS)2Ru Ru(2) — 2 candidates

GT: {"N": 6} Pred: {"S": 3, "N": 3}

0.33

Candidates → Complex detail MOL 3D Viewer

#4787 1a Ru(3) — 3 candidates

GT: {"N": 3, "S": 1, "P": 2} Pred: {"S": 3, "P": 3}

0.33

Candidates → Complex detail MOL 3D Viewer

#5079 2 Ir(3) — 1 candidates

GT: {"N": 3} Pred: {"N": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#6042 IrL7 Ir(3) — 3 candidates

GT: {"N": 7} Pred: {"O": 5, "N": 4}

0.33

Candidates → Complex detail MOL 3D Viewer

#6130 2 Re(1) — 1 candidates

GT: {"N": 4, "O": 2} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#6131 Re1 Re(1) — 1 candidates

GT: {"N": 3, "O": 3} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#6143 4 Re(1) — 1 candidates

GT: {"N": 3, "O": 3} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#6213 Re2 Re(1) — 1 candidates

GT: {"O": 4, "N": 2} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#6214 Re3 Re(1) — 1 candidates

GT: {"N": 3, "O": 3} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#6219 H2Ph2 Re(1) — 1 candidates

GT: {"N": 3, "O": 3} Pred: {"O": 1, "N": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#6220 H2Bu2 Re(1) — 1 candidates

GT: {"N": 3, "O": 3} Pred: {"N": 1, "O": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#6223 H2Hex2 Re(1) — 1 candidates

GT: {"N": 3, "O": 3} Pred: {"N": 1, "O": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#6249 3 Re(1) — 1 candidates

GT: {"N": 3, "O": 3} Pred: {"N": 1, "O": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#6279 fac-[Re(CO)₃(Trop)(PTA)] Re(1) — 2 candidates

GT: {"N": 3, "P": 1, "O": 4} Pred: {"P": 2, "O": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#6287 [Re(CO)3(N(SO2)(1-nap)dien)] Re(1) — 1 candidates

GT: {"N": 3, "O": 3} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#6288 [Re(CO)3(N(SO2)(2-nap)dien)] Re(1) — 1 candidates

GT: {"N": 3, "O": 3} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#6289 3 Re(1) — 1 candidates

GT: {"N": 2, "P": 1, "O": 3} Pred: {"N": 1, "O": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#6300 2b Re(1) — 1 candidates

GT: {"N": 3, "O": 3} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#6305 fac-[Re(CO)3(5,5′-dmbpy)(CyhexPh2P)]+ (13) Re(1) — 1 candidates

GT: {"N": 2, "O": 3, "P": 1} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#6317 3 Re(1) — 1 candidates

GT: {"O": 4, "N": 2} Pred: {"O": 1, "N": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#6322 8 Re(1) — 1 candidates

GT: {"O": 4, "N": 2} Pred: {"O": 1, "N": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#6327 13 Re(1) — 1 candidates

GT: {"O": 4, "N": 2} Pred: {"O": 1, "N": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#6368 Re–COOH Re(1) — 1 candidates

GT: {"N": 3, "O": 3} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#6487 5 Os(2) — 1 candidates

GT: {"N": 2} Pred: {"O": 1, "N": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction