Compare #625 — BiometalDB

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

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 180 candidates

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

#2 CNC1N/[N](=C/c2ccc([N+](=O)[O-])s2)->[Ru+2]<-[S]=1 0.869

#3 CNC(N/N=C/c1ccc([N+](=O)[O-])s1)=[S]->[Ru+2] 0.536

#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.032

#5 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.009

#6 CNC(=S)N/N=C/c1ccc([N+](=O)[O][Ru+])s1 0.000

#7 CNC(=S)N/N=C/c1ccc([N+](=O)[O-]->[Ru+2])s1 0.000

#8 C[NH](->[Ru+2])C(=S)N/N=C/c1ccc([N+](=O)[O-])s1 0.000

#9 CNC(=S)N/N=C/c1ccc([N+]2[O][Ru+]<-[O]=2)s1 0.000

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

#11 CNC(=S)N/N=C/c1sc([N+](=O)[O-])[cH]2->[Ru+2]<-[cH]12 0.000

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

#13 CNC(=S)N/N=C/c1ccc([N+]([O-])=[O]->[Ru+2])s1 0.000

#14 CNC(=S)N/N=C/c1ccc([N+](=O)[O-])[s]1->[Ru+2] 0.000

#15 CNC(=S)N/[N](->[Ru+2])=C/c1ccc([N+](=O)[O-])s1 0.000

#16 CNC(=S)N/N=C/c1sc([N+](=O)[O-])[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]12 0.000

#17 CNC(=S)N/N=C/c1c[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c([N+](=O)[O-])s1 0.000

#18 CNC(=S)N/N=C/c1sc([N+](=O)[O-])c[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#19 CNC(=S)N/N=C/c1sc([N+](=O)[O-])[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]12 0.000

#20 CNC(=S)N/N=C/c1sc([N+](=O)[O-])c[cH]1->[Ru+2] 0.000

#21 CNC(=S)N/N=C/c1c[cH](->[Ru+2])c([N+](=O)[O-])s1 0.000

Sequential multi-lig (v2) — 180 candidates

Pred: {"N": 2, "S": 2}