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

#3348 7 Ru(2) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#3351 10 Ru(2) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#3361 1 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 15}

0.40

Candidates → Complex detail MOL 3D Viewer

#3425 Ru2 Ru(2) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#3598 Ru(l-Met) (7) Ru(2) — 3 candidates

GT: {"N": 3, "O": 1, "P": 2} Pred: {"N": 7, "O": 3, "S": 3, "P": 2}

0.40

Candidates → Complex detail MOL 3D Viewer

#3790 1 Ru(3) — 1 candidates

GT: {"N": 5} Pred: {"N": 2}

0.40

Candidates → Complex detail MOL 3D Viewer

#4041 [Ru(l-Met-H)(dppb)(phen)]PF6 Ru(2) — 3 candidates

GT: {"N": 3, "O": 1, "P": 2} Pred: {"N": 5, "O": 3, "S": 3, "P": 4}

0.40

Candidates → Complex detail MOL 3D Viewer

#4155 1 Ru(2) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#4184 2,RuDPH Ru(3) — 2 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#4187 MPCR Ru(3) — 1 candidates

GT: {"N": 5} Pred: {"N": 2}

0.40

Candidates → Complex detail MOL 3D Viewer

#4331 6a Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 15}

0.40

Candidates → Complex detail MOL 3D Viewer

#4333 6c Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 15}

0.40

Candidates → Complex detail MOL 3D Viewer

#4386 RuL3 Ru(3) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#4516 10a Ru(2) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#4517 10b Ru(2) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#4518 10c Ru(2) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#4679 Ru-NAP Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 15}

0.40

Candidates → Complex detail MOL 3D Viewer

#6140 Complex 1 Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6156 9 Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6157 10 Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6158 11 Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6160 13,Neo-Re,9 Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6206 6 Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6207 7 Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6208 8 Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6209 9 Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6210 10 Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6211 1 Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6280 fac-[Re(CO)₃(Trop)(PPh₃)] Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6281 fac-[Re(CO)₃(Flav)(PPh₃)] Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6304 fac-[Re(CO)3(4,4′-dmoxbpy)Br] (6) Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6315 1 Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6320 6 Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6325 11 Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6378 4 Re(1) — 1 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6494 Os2 Os(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 15}

0.40

Candidates → Complex detail MOL 3D Viewer

#6631 1 Os(3) — 2 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6633 3 Os(3) — 2 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6635 6 Os(3) — 2 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6873 7 Rh(3) — 2 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6874 8 Rh(3) — 2 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#6956 Rh-3 Rh(3) — 2 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#38 1b Ru(2) — 3 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#41 2b Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#121 Ru1 Ru(2) — 4 candidates

GT: {"O": 1, "N": 2, "P": 2} Pred: {"O": 4, "N": 6, "P": 3}

0.38

Candidates → Complex detail MOL 3D Viewer

#666 Ru4 Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#779 Ru5 Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#1331 1 Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#1332 2 Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#1333 3 Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction