Compare #458 — BiometalDB

{"N": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 216 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.323

#3 c1ccc(Cn2cc[n+]3CC[S](->[Ru+2]<-[c-]23)C23CC4CC(CC(C4)C2)C3)cc1 0.295

#4 [Ru+2]<-[c-]1n(Cc2ccccc2)cc[n+]1CCSC12CC3CC(CC(C3)C1)C2 0.104

#5 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.029

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

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

#8 [Ru+2]<-[S](CCn1[c-][n+](Cc2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2 0.000

#9 [c-]1n(CCSC23CC4CC(CC(C4)C2)C3)cc[n+]1C[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[... 0.000

#10 [c-]1n(CCSC23CC4CC(CC(C4)C2)C3)cc[n+]1Cc1ccc[cH]2->[Ru+2]<-[cH]12 0.000

#11 [c-]1n(CCSC23CC4CC(CC(C4)C2)C3)cc[n+]1Cc1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#12 [c-]1n(CCSC23CC4CC(CC(C4)C2)C3)cc[n+]1CC1=C[CH]2[Ru+2][CH]2C=C1 0.000

#13 [c-]1n(CCSC23CC4CC(CC(C4)C2)C3)cc[n+]1Cc1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#14 [c-]1n(CCSC23CC4CC(CC(C4)C2)C3)cc[n+]1CC1=CC=C[CH]2[Ru+2][CH]12 0.000

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc(C[n+]4[c-]n(CCSC56CC7CC(CC(C7)C5)C6)cc4)c... 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(C[n+]4[c-]n(CCSC56CC7CC(CC(C7)C5)C6)cc4)cc... 0.000

#17 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc(C[n+]4[c-]n(CCSC56CC7CC(CC(C7)C5)C6)cc4)c[... 0.000

#18 [c-]1n(CCSC23CC4CC(CC(C4)C2)C3)cc[n+]1CC1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#19 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc(C[n+]3[c-]n(CCSC45CC6CC(CC(C6)C4)C5)cc3)c... 0.000

#20 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cccc(C[n+]4[c-]n(CCSC56CC7CC(CC(C7)C5)C6)cc4)[... 0.000

#21 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccccc3C[n+]3[c-]n(CCSC45CC6CC(CC(C6)C4)C5)cc3)... 0.000

#22 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cccc(C[n+]3[c-]n(CCSC45CC6CC(CC(C6)C4)C5)cc3)... 0.000

#23 [Ru+2]<-[cH]1cccc(C[n+]2[c-]n(CCSC34CC5CC(CC(C5)C3)C4)cc2)c1 0.000

#24 [Ru+2]<-[cH]1ccc(C[n+]2[c-]n(CCSC34CC5CC(CC(C5)C3)C4)cc2)cc1 0.000

#25 [Ru+2]<-[cH]1ccccc1C[n+]1[c-]n(CCSC23CC4CC(CC(C4)C2)C3)cc1 0.000

Sequential multi-lig (v2) — 216 candidates

Pred: {"S": 1}