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

#3448 [Ru(pymS)(dppe)₂]PF₆ (2) Ru(2) — 3 candidates

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

0.58

Candidates → Complex detail MOL 3D Viewer

#3491 2 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#3493 4 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#3542 Ru-mBDP Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#3600 Ru(l-Trp) (9) Ru(2) — 3 candidates

GT: {"N": 4, "O": 1, "P": 2} Pred: {"O": 3, "N": 7, "P": 2}

0.58

Candidates → Complex detail MOL 3D Viewer

#3643 1 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#3644 2 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#3671 RuphenBiHim Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#3874 Ru 1 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 9, "S": 3}

0.58

Candidates → Complex detail MOL 3D Viewer

#3875 Ru 2 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 9, "S": 3}

0.58

Candidates → Complex detail MOL 3D Viewer

#3876 Ru 3 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"O": 3, "N": 9}

0.58

Candidates → Complex detail MOL 3D Viewer

#3877 Ru 4 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"O": 3, "N": 9}

0.58

Candidates → Complex detail MOL 3D Viewer

#3878 Ru 9 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"S": 3, "N": 9}

0.58

Candidates → Complex detail MOL 3D Viewer

#3879 Ru 10 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"S": 3, "N": 9}

0.58

Candidates → Complex detail MOL 3D Viewer

#3880 Ru 11 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"O": 3, "N": 9}

0.58

Candidates → Complex detail MOL 3D Viewer

#3881 Ru 12 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"O": 3, "N": 9}

0.58

Candidates → Complex detail MOL 3D Viewer

#4109 [Ru(bpy)2(dphol)][PF6] (1) Ru(2) — 3 candidates

GT: {"O": 1, "N": 6} Pred: {"O": 3, "N": 9}

0.58

Candidates → Complex detail MOL 3D Viewer

#4110 [Ru(phen)2(dphol)][PF6] (2) Ru(2) — 3 candidates

GT: {"O": 1, "N": 6} Pred: {"O": 3, "N": 9}

0.58

Candidates → Complex detail MOL 3D Viewer

#4305 2 Ru(2) — 3 candidates

GT: {"O": 1, "N": 6} Pred: {"O": 6, "N": 6}

0.58

Candidates → Complex detail MOL 3D Viewer

#4360 Ru1 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#4361 Ru2 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#4362 Ru3 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#4590 (1) Ru(2) — 3 candidates

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

0.58

Candidates → Complex detail MOL 3D Viewer

#4592 (3) Ru(2) — 3 candidates

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

0.58

Candidates → Complex detail MOL 3D Viewer

#4629 4 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#4684 Ru-H Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#4685 Ru-Me Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#4704 RuNMe Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#4706 RuCN Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#4730 Ru-5 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"S": 3, "N": 9}

0.58

Candidates → Complex detail MOL 3D Viewer

#4731 Ru-6 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"S": 3, "N": 9}

0.58

Candidates → Complex detail MOL 3D Viewer

#4763 Ru-7 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"O": 3, "N": 9}

0.58

Candidates → Complex detail MOL 3D Viewer

#4764 Ru-8 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"O": 3, "N": 9}

0.58

Candidates → Complex detail MOL 3D Viewer

#4768 [Ru(L-Trp-H)(dppb)(4'-MeObipy)]PF₆ (4) Ru(2) — 3 candidates

GT: {"N": 4, "O": 1, "P": 2} Pred: {"N": 8, "O": 2, "P": 2}

0.58

Candidates → Complex detail MOL 3D Viewer

#4777 [Ru(L-Trp-H)(dppp)(5'-Mebipy)]PF₆ (13) Ru(2) — 3 candidates

GT: {"N": 4, "O": 1, "P": 2} Pred: {"N": 8, "O": 2, "P": 2}

0.58

Candidates → Complex detail MOL 3D Viewer

#409 Ru-enoxa Ru(3) — 2 candidates

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

0.57

Candidates → Complex detail MOL 3D Viewer

#695 QY2 Ru(2) — 3 candidates

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

0.57

Candidates → Complex detail MOL 3D Viewer

#803 Hmxbato Ru(2) — 3 candidates

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

0.57

Candidates → Complex detail MOL 3D Viewer

#1593 4a,5,Ru(bpy)2BnDPPZ Ru(2) — 3 candidates

GT: {"N": 8} Pred: {"N": 14}

0.57

Candidates → Complex detail MOL 3D Viewer

#1608 4 Ru(2) — 3 candidates

GT: {"S": 4, "N": 2, "O": 2} Pred: {"S": 10, "O": 2, "N": 2}

0.57

Candidates → Complex detail MOL 3D Viewer

#2074 RuBmp,2a Ru(2) — 2 candidates

GT: {"N": 7} Pred: {"N": 4}

0.57

Candidates → Complex detail MOL 3D Viewer

#2175 1 Ru(2) — 4 candidates

GT: {"N": 4, "S": 2, "P": 2} Pred: {"N": 4, "S": 7, "P": 3}

0.57

Candidates → Complex detail MOL 3D Viewer

#2176 2,1 Ru(2) — 4 candidates

GT: {"N": 4, "S": 2, "P": 2} Pred: {"S": 7, "N": 4, "P": 3}

0.57

Candidates → Complex detail MOL 3D Viewer

#2315 1 Ru(2) — 3 candidates

GT: {"N": 8} Pred: {"N": 14}

0.57

Candidates → Complex detail MOL 3D Viewer

#2739 2 Ru(2) — 3 candidates

GT: {"N": 8} Pred: {"N": 14}

0.57

Candidates → Complex detail MOL 3D Viewer

#3510 Ru1 Ru(2) — 3 candidates

GT: {"N": 8} Pred: {"N": 14}

0.57

Candidates → Complex detail MOL 3D Viewer

#3585 [Ru (5,6-dmp)2(dpq)]2+ 1 Ru(2) — 3 candidates

GT: {"N": 8} Pred: {"N": 14}

0.57

Candidates → Complex detail MOL 3D Viewer

#3586 [Ru (5,6-dmp)2(dppz)]2+ 2 Ru(2) — 3 candidates

GT: {"N": 8} Pred: {"N": 14}

0.57

Candidates → Complex detail MOL 3D Viewer

#3587 [Ru (5,6-dmp)2(dmdppz)]2+ 3 Ru(2) — 3 candidates

GT: {"N": 8} Pred: {"N": 14}

0.57

Candidates → Complex detail MOL 3D Viewer

#3588 [Ru (3,4,7,8-tmp)2(dpq)]2+ 4 Ru(2) — 3 candidates

GT: {"N": 8} Pred: {"N": 14}

0.57

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction