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

#3862 1a Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 12}

0.50

Candidates → Complex detail MOL 3D Viewer

#3869 Ru3 Ru(2) — 3 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#3870 [Ru(bpy)2 (44′bpy(OH)2 )]2+ Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 12}

0.50

Candidates → Complex detail MOL 3D Viewer

#3872 Complex 4 Ru(2) — 3 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#3898 RBO Ru(2) — 3 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#3899 RBS Ru(2) — 3 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#3903 Ru1 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 12}

0.50

Candidates → Complex detail MOL 3D Viewer

#3922 Ru4 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 12}

0.50

Candidates → Complex detail MOL 3D Viewer

#3926 Ru4 Ru(2) — 3 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#3936 5 Ru(2) — 2 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#3940 C2 Ru(3) — 1 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#3941 C3 Ru(3) — 1 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#3943 RuIII/Q Ru(3) — 1 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#3965 1 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 12}

0.50

Candidates → Complex detail MOL 3D Viewer

#3966 2 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 12}

0.50

Candidates → Complex detail MOL 3D Viewer

#3978 Ru-1 Ru(3) — 1 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#3979 Ru-2 Ru(3) — 1 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#3996 Ph3P-RuCl2a,Ph3P-RuCl2 Ru(2) — 3 candidates

GT: {"P": 3} Pred: {"P": 6}

0.50

Candidates → Complex detail MOL 3D Viewer

#4015 2 Ru(2) — 3 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#4033 [RuCl2([9]aneS3)(S-dmso)] Ru(2) — 2 candidates

GT: {"S": 4, "O": 1} Pred: {"S": 7}

0.50

Candidates → Complex detail MOL 3D Viewer

#4034 [RuBr2([9]aneS3)(S-dmso)] Ru(2) — 2 candidates

GT: {"S": 4, "O": 1} Pred: {"S": 7}

0.50

Candidates → Complex detail MOL 3D Viewer

#4036 2 Ru(2) — 3 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#4037 [Ru(Gly-H)(dppb)(phen)]PF6 Ru(2) — 3 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#4038 Ru(l-Ala-H)(dppb)(phen)]PF6 Ru(2) — 3 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#4052 [Ru(biim)3][CF3SO3]2 (1a) Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 12}

0.50

Candidates → Complex detail MOL 3D Viewer

#4053 [Ru(Me2biim)3][CF3SO3]2 (1b) Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 12}

0.50

Candidates → Complex detail MOL 3D Viewer

#4089 2b Ru(3) — 2 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#4113 [Ru(bpy)2(quo)][PF6] (5) Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"O": 3, "N": 9}

0.50

Candidates → Complex detail MOL 3D Viewer

#4158 2 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 12}

0.50

Candidates → Complex detail MOL 3D Viewer

#4159 3 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 12}

0.50

Candidates → Complex detail MOL 3D Viewer

#4170 Ru11 Ru(2) — 2 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#4191 MRD Ru(3) — 3 candidates

GT: {"N": 6} Pred: {"S": 5, "N": 7}

0.50

Candidates → Complex detail MOL 3D Viewer

#4239 4 Ru(3) — 2 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#4240 5 Ru(3) — 2 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#4260 RuL1 Ru(2) — 3 candidates

GT: {"N": 5, "S": 1} Pred: {"S": 6, "N": 6}

0.50

Candidates → Complex detail MOL 3D Viewer

#4261 RuL2 Ru(2) — 3 candidates

GT: {"N": 5, "S": 1} Pred: {"S": 6, "N": 6}

0.50

Candidates → Complex detail MOL 3D Viewer

#4262 RuL3 Ru(2) — 3 candidates

GT: {"N": 5, "S": 1} Pred: {"S": 6, "N": 6}

0.50

Candidates → Complex detail MOL 3D Viewer

#4263 RuL4 Ru(2) — 3 candidates

GT: {"N": 5, "S": 1} Pred: {"S": 6, "N": 6}

0.50

Candidates → Complex detail MOL 3D Viewer

#4299 Ru(III)-STZ Ru(3) — 2 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#4300 RuL Ru(3) — 1 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#4301 1 Ru(3) — 3 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#4304 4 Ru(3) — 3 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#4332 6b Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 12}

0.50

Candidates → Complex detail MOL 3D Viewer

#4367 1 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 12}

0.50

Candidates → Complex detail MOL 3D Viewer

#4380 2d Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 9}

0.50

Candidates → Complex detail MOL 3D Viewer

#4385 RuL2 Ru(3) — 1 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#4394 4g Ru(2) — 3 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#4397 6 Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"O": 3, "N": 9}

0.50

Candidates → Complex detail MOL 3D Viewer

#4448 3 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 12}

0.50

Candidates → Complex detail MOL 3D Viewer

#4478 Ru-2 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 12}

0.50

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction