Compare #449 — BiometalDB

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

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 216 candidates

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

#2 c1ccc2c3=[S]->[Ru+][O]n3ccc2c1 0.973

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.357

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.070

#5 [O-]n1ccc2ccccc2c1=[S]->[Ru+2] 0.002

#6 [O-]n1cc[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->5[c]->62c1=S)[cH]->73 0.001

#7 [O-]n1ccc2c(c1=S)C=C[CH]1[Ru+2][CH]21 0.000

#8 [O-]n1cc[c]23->[Ru+2]<-[c]2(cccc3)c1=S 0.000

#9 [O-]n1ccc2c(cc[cH]3->[Ru+2]<-[cH]23)c1=S 0.000

#10 [O-]n1ccc2cc[cH]3->[Ru+2]<-[cH]3c2c1=S 0.000

#11 [O-]n1ccc2c[cH]3->[Ru+2]<-[cH]3cc2c1=S 0.000

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

#13 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c(=S)n([O-])ccc43)<-[cH]12 0.000

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4ccn([O-])c(=S)c43)<-[cH]12 0.000

#15 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4c(=S)n([O-])ccc4[cH]->23)c1 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cn([O-])c(=S)c4ccccc43)<-[cH]12 0.000

#17 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(=S)n([O-])ccc4c3)<-[cH]12 0.000

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4ccn([O-])c(=S)c4c3)<-[cH]12 0.000

#19 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c(=S)n([O-])ccc3[cH]->12 0.000

#20 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4ccn([O-])c(=S)c4c[cH]->23)c1 0.000

#21 [O-]n1c[cH]2->[Ru+2]3<-[cH]4ccc2c(c1=S)[cH]->34 0.000

#22 [O-]n1ccc2ccc[cH](->[Ru+2])c2c1=S 0.000

#23 [O-]n1c[cH]2->[Ru+2]3<-[cH]4cc(c1=S)c2c[cH]->34 0.000

#24 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3ccn([O-])c(=S)c3c[cH]->12 0.000

#25 [O-]n1ccc2cc[cH](->[Ru+2])cc2c1=S 0.000

Sequential multi-lig (v2) — 216 candidates

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