Compare #451 — BiometalDB

{"O": 1, "N": 1}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 225 candidates

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

#2 Clc1cc(I)c2[O][Ru+]<-[n]3cccc1c23 0.970

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.376

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099

#5 Clc1cc(I)c([O][Ru+])c2ncccc12 0.018

#6 Clc1cc(I)c2[O-]->[Ru+2]<-[n]3cccc1c23 0.017

#7 Cc1ccc(C(C)C)[cH](->[Ru+][O]c2c(I)cc(Cl)c3cccnc23)c1 0.000

#8 [O-]c1c(I)cc(Cl)c2ccc[n](->[Ru+2])c12 0.000

#9 Cc1ccc(C(C)C)c[cH]1->[Ru+][O]c1c(I)cc(Cl)c2cccnc12 0.000

#10 Clc1cc(I)c2[O][Ru+]<-[cH]3ccnc2c13 0.000

#11 Clc1cc(I)c2[O][Ru+]<-[cH]3cnc2c1c3 0.000

#12 Clc1cc(I)c([O-]->[Ru+2])c2ncccc12 0.000

#13 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2c(Cl)cc(I)c([O-])c21 0.000

#14 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#15 [O-]c1c(I)cc(Cl)c2c1nc[cH]1->[Ru+2]<-[cH]21 0.000

#16 [O-]c1c(I)cc(Cl)c2c1N=C[CH]1[Ru+2][CH]21 0.000

#17 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cnc4c([O-])c(I)cc(Cl)c4c3)<-[cH]12 0.000

#19 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc4c([O-])c(I)cc(Cl)c4[cH]->23)c1 0.000

#20 [O-]c1c(I)cc(Cl)c2c[cH](->[Ru+2])cnc12 0.000

#21 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc3c([O-])c(I)cc(Cl)c3[cH]->12 0.000

#22 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc4c([O-])c(I)cc(Cl)c43)<-[cH]12 0.000

#23 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3c(I)c([O-])c4ncccc4c3Cl)<-[cH]12 0.000

#24 [O-]c1c(I)[cH]2->[Ru+2]3<-[cH]4cnc1c(c2Cl)[cH]->34 0.000

#25 [O-]c1c(I)cc(Cl)c2c1ncc[cH]2->[Ru+2] 0.000

#26 [O-]c1c(I)[cH](->[Ru+2])c(Cl)c2cccnc12 0.000

Sequential multi-lig (v2) — 225 candidates