Compare #563 — BiometalDB

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

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: C:6(eta)

#2 C[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->62 0.228

#3 Cc1ccc[cH]2->[Ru+2]<-[cH]12 0.055

#4 Cc1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.044

#5 Cc1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.011

#6 CC1=C[CH]2[Ru+2][CH]2C=C1 0.008

#7 CC1=CC=C[CH]2[Ru+2][CH]12 0.003

#8 CC1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.003

#9 Cc1c([O-])c(=[S]->[Ru+2])ccn1Cc1ccccc1 0.001

#10 Cc1cccc[cH]1->[Ru+][O]c1c(C)n(Cc2ccccc2)ccc1=S 0.000

#11 Cc1c2[O][Ru+]<-[cH]3ccc(Cn1ccc2=S)cc3 0.000

#12 Cc1cc[cH](->[Ru+][O]c2c(C)n(Cc3ccccc3)ccc2=S)cc1 0.000

#13 Cc1c([O-])c(=S)ccn1Cc1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#14 Cc1c([O-])c(=S)ccn1Cc1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#15 Cc1c([O-])c(=S)ccn1Cc1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

#16 Cc1c([O-])c(=S)ccn1Cc1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#17 Cc1ccc[cH]2->[Ru+2](<-[cH]3cn(Cc4ccccc4)c(C)c([O-])c3=S)<-[cH]12 0.000

#18 Cc1c([O-])c(=S)[cH]2->[Ru+2]3<-[cH]4cccc(Cn1c2)[cH]->34 0.000

#19 Cc1cc[cH]2->[Ru+2](<-[cH]3cn(Cc4ccccc4)c(C)c([O-])c3=S)<-[cH]2c1 0.000

#20 Cc1c([O-])c(=S)[cH]2->[Ru+2]3<-[cH]4ccc(Cn1c2)c[cH]->34 0.000

#21 Cc1ccc[cH]2->[Ru+2](<-[cH]3ccccc3Cn3ccc(=S)c([O-])c3C)<-[cH]12 0.000

#22 Cc1cc[cH]2->[Ru+2](<-[cH]3ccccc3Cn3ccc(=S)c([O-])c3C)<-[cH]2c1 0.000

#23 Cc1cc[cH]2->[Ru+2](<-[cH]3cccc(Cn4ccc(=S)c([O-])c4C)c3)<-[cH]2c1 0.000

#24 Cc1cc[cH]2->[Ru+2](<-[cH]3ccc(Cn4ccc(=S)c([O-])c4C)cc3)<-[cH]2c1 0.000

#25 Cc1cc[cH](->[Ru+2]2<-[cH]3ccc(Cn4ccc(=S)c([O-])c4C)c[cH]->23)cc1 0.000

#26 CC1=CC=C[CH]2[CH]1[Ru+2]21[CH]2C=CC=C(Cn3ccc(=S)c([O-])c3C)[CH]21 0.000

#27 Cc1c([O-])c(=S)ccn1Cc1cccc[cH]1->[Ru+2] 0.000

#28 Cc1c([O-])c(=S)ccn1Cc1cc[cH](->[Ru+2])cc1 0.000

Sequential multi-lig (v2) — 243 candidates

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