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

#1478 1 Ru(2) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#1495 4 Ru(3) — 2 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#1719 Complex 1 Ru(2) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#1720 Complex 2 Ru(2) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#1721 Complex 3 Ru(2) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#1722 Complex 4 Ru(2) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#1736 1a Ru(2) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#1845 Complex 5 Ru(2) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#1990 1 Ru(2) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#1991 2 Ru(2) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#2124 [Ru(CO)(PPh3)L1] Ru(2) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#2125 [Ru(CO)(PPh3)L2] Ru(2) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#2126 [Ru(CO)(PPh3)L3] Ru(2) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#2127 [Ru(CO)(AsPh3)L4] Ru(2) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#2562 1 Ru(2) — 3 candidates

GT: {"N": 4, "O": 1} Pred: {"N": 13}

0.29

Candidates → Complex detail MOL 3D Viewer

#2741 2 Ru(2) — 5 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 15, "O": 6}

0.29

Candidates → Complex detail MOL 3D Viewer

#4176 5 Ru(3) — 2 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#4241 RuDPNI Ru(3) — 2 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#4627 Complex 4 Ru(2) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6134 Re4 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6154 8 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6184 5 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6187 8 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6197 3b,ReL2 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6198 3c Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6316 2 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6318 4 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6321 7 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6323 9 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6326 12 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6328 14 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6330 4 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6331 5 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6341 6 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6343 Re1 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6344 Re2 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6346 Re4 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6373 ReL1 Re(1) — 1 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#6824 3 Rh(3) — 3 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#4338 2 Ru(2) — 5 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 17}

0.28

Candidates → Complex detail MOL 3D Viewer

#57 3 Ru(2) — 3 candidates

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

0.27

Candidates → Complex detail MOL 3D Viewer

#443 6 a Ru(2) — 3 candidates

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

0.27

Candidates → Complex detail MOL 3D Viewer

#833 D1 Ru(2) — 3 candidates

GT: {"N": 3, "S": 3, "O": 2} Pred: {"S": 6}

0.27

Candidates → Complex detail MOL 3D Viewer

#1830 2a Ru(2) — 3 candidates

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

0.27

Candidates → Complex detail MOL 3D Viewer

#3395 4 Ru(2) — 3 candidates

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

0.27

Candidates → Complex detail MOL 3D Viewer

#4074 1 Ru(2) — 4 candidates

GT: {"N": 8} Pred: {"O": 14, "N": 6}

0.27

Candidates → Complex detail MOL 3D Viewer

#4075 2 Ru(2) — 4 candidates

GT: {"N": 8} Pred: {"O": 14, "N": 6}

0.27

Candidates → Complex detail MOL 3D Viewer

#6393 5 a Os(2) — 3 candidates

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

0.27

Candidates → Complex detail MOL 3D Viewer

#1108 (2) Ru(2) — 4 candidates

GT: {"O": 1, "P": 2, "N": 2} Pred: {"O": 8, "P": 5, "N": 1}

0.27

Candidates → Complex detail MOL 3D Viewer

#3057 4 Ru(2) — 4 candidates

GT: {"O": 1, "P": 2, "N": 2} Pred: {"O": 8, "P": 5, "N": 1}

0.27

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction