Compare #371 — BiometalDB

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

Ground Truth

0.200

Single-lig

0.250

Sequential

+0.050

Δ Sequential

Single-ligand (v1) — 180 candidates

Pred: {"O": 1}

#2 [OH2]->[Ru+3] 0.915

#3 Cc1cc(C)nc(N=Cc2cc([N+](=O)[O][Ru+2])ccc2Cl)n1 0.000

#4 Cc1cc(C)[n]2->[Ru+2][O][N+](=O)c3ccc(Cl)c(C=Nc2n1)c3 0.000

#5 Cc1cc(C)[n]2->[Ru+3]<-[N](=Cc3cc([N+](=O)[O-])ccc3Cl)c2n1 0.000

#6 Cc1cc(C)[n]2->[Ru+3]<-[n]1c2N=Cc1cc([N+](=O)[O-])ccc1Cl 0.000

#7 Cc1cc(C)nc([N](->[Ru+3])=Cc2cc([N+](=O)[O-])ccc2Cl)n1 0.000

#8 Cc1cc(C)nc(N=Cc2cc([N+]3[O][Ru+2]<-[O]=3)ccc2Cl)n1 0.000

#9 Cc1cc(C)[n](->[Ru+3])c(N=Cc2cc([N+](=O)[O-])ccc2Cl)n1 0.000

#10 Cc1cc(C)nc(N=Cc2cc([N+]([O-])=[O]->[Ru+3])ccc2Cl)n1 0.000

#11 Cc1cc(C)nc(N=Cc2cc([N+](=O)[O-]->[Ru+3])ccc2Cl)n1 0.000

#12 Cc1c[c]2(C)->[Ru+3]<-[n]2c(N=Cc2cc([N+](=O)[O-])ccc2Cl)n1 0.000

#13 Cc1cc(C)nc([N]2=Cc3c(Cl)ccc([N+](=O)[O-])[cH]3->[Ru+3]<-2)n1 0.000

#14 Cc1cc(C)nc([N]2[Ru+3][CH]2c2cc([N+](=O)[O-])ccc2Cl)n1 0.000

#15 Cc1cc(C)[n]2->[Ru+3]3<-[cH]4c([N+](=O)[O-])cc(C=Nc2n1)c(Cl)[cH]->34 0.000

#16 Cc1cc(C)nc(N=Cc2cc([N+](=O)[O-])[cH](->[Ru+3])cc2Cl)n1 0.000

#17 Cc1cc(C)nc(N=Cc2cc([N+](=O)[O-])[cH]3->[Ru+3]<-[cH]3c2Cl)n1 0.000

#18 Cc1cc(C)nc(N=Cc2cc([N+](=O)[O-])c[cH](->[Ru+3])c2Cl)n1 0.000

#19 Cc1cc(C)nc(N=Cc2c(Cl)ccc([N+](=O)[O-])[cH]2->[Ru+3])n1 0.000

#20 Cc1nc(N=Cc2cc([N+](=O)[O-])ccc2Cl)nc(C)[cH]1->[Ru+3] 0.000

#21 Cc1nc2N=Cc3cc([N+](=O)[O-])[cH]4->[Ru+3](<-[cH]1c(C)n2)<-[cH]4c3Cl 0.000

Sequential multi-lig (v2) — 180 candidates