Compare #180 — BiometalDB

{"N": 3}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 241 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.306

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.350

#2 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](=Cc1cccc[... 0.090

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.031

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.110

#3 CC(C)[c]12->[Ru+]345678(<-[cH]9cnc(C=Nc%10ncc(Cl)cc%10Cl)[cH]->3[cH]->49)<-[cH](... 0.000

#4 Clc1cc(Cl)c2N=Cc3cccc[n]3->[Ru+2]<-[n]2c1 0.002

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

#4 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1ccccc1C=N... 0.000

#5 Clc1cc(Cl)c(N=Cc2ccccn2)[n](->[Ru+2])c1 0.000

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

#5 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH](c1ccccn1)[... 0.000

#6 Clc1cnc([N]2[Ru+2][CH]2c2ccccn2)c(Cl)c1 0.000

#6 CC(C)[c]12->[Ru+2]34567(<-[cH]8cccnc8C=[N]->3c3ncc(Cl)cc3Cl)<-[cH]([cH]->41)[c]-... 0.000

#7 Clc1cnc([N]2=Cc3nccc[cH]3->[Ru+2]<-2)c(Cl)c1 0.000

#7 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](=Cc1ccccn... 0.000

#8 Clc1cnc(N=C[c]23->[Ru+2]<-[n]2cccc3)c(Cl)c1 0.000

#8 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](=Cc1ccccn1... 0.000

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

#9 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1ccccc1C=Nc... 0.000

#10 Clc1cnc([N](->[Ru+2])=Cc2ccccn2)c(Cl)c1 0.000

#10 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc[c]->... 0.000

#11 Clc1cnc(N=CC2=C[CH]3[Ru+2][CH]3C=N2)c(Cl)c1 0.000

#11 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cc(Cl)cc(C... 0.000

#12 Clc1cnc(N=Cc2c[cH]3->[Ru+2]<-[cH]3cn2)c(Cl)c1 0.000

#12 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc(C=Nc%10c(Cl)cc(Cl)c[n]->3%10)[cH]->49)<-[cH... 0.000

#13 Clc1cnc(N=Cc2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)c(Cl)c1 0.000

#13 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc(C=Nc%10c(Cl)cc(Cl)c[n]->3%10)c[cH]->49)<-[cH... 0.000

#14 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccnc(C=Nc4ncc(Cl)cc4Cl)[cH]->23)c1 0.000

#14 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccnc7C=Nc7ncc(Cl)cc7Cl)<-[cH]([cH]->31)[c]->4(C)[... 0.000

#15 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccnc(C=Nc3ncc(Cl)cc3Cl)[cH]->12 0.000

#15 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccnc(C=Nc9ncc(Cl)cc9Cl)[cH]->38)<-[cH]([cH]->41)[... 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(C=Nc4ncc(Cl)cc4Cl)nc3)<-[cH]12 0.000

#16 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc(C=Nc8ncc(Cl)cc8Cl)nc7)<-[cH]([cH]->31)[c]->4(C... 0.000

#17 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccnc3C=Nc3ncc(Cl)cc3Cl)<-[cH]12 0.000

#17 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc(C=Nc9ncc(Cl)cc9Cl)c[cH]->38)<-[cH]([cH]->41)[... 0.000

#18 Clc1cnc2N=Cc3c[cH]4->[Ru+2](<-[cH]1c2Cl)<-[cH]4cn3 0.000

#18 CC(C)[c]12->[Ru+2]3456(<-[cH]7c(Cl)cnc(N=Cc8ccccn8)c7Cl)<-[cH]([cH]->31)[c]->4(C... 0.000

#19 Clc1cnc2N=Cc3ncc[cH]4->[Ru+2](<-[cH]1c2Cl)<-[cH]34 0.000

#19 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccnc(C=Nc8ncc(Cl)cc8Cl)c7)<-[cH]([cH]->31)[c]->4(C... 0.000

#20 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc(C=Nc4ncc(Cl)cc4Cl)c[cH]->23)c1 0.000

#20 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=NC(C=Nc2... 0.000

#21 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc(C=Nc3ncc(Cl)cc3Cl)c[cH]->12 0.000

#21 CC(C)[c]12->[Ru+2]345678(<-[cH]9c(Cl)cnc(N=Cc%10ncc[cH]->3[cH]->4%10)c9Cl)<-[cH]... 0.000

#22 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc(C=Nc4ncc(Cl)cc4Cl)c3)<-[cH]12 0.000

#22 CC(C)[c]12->[Ru+2]345678(<-[cH]9c(Cl)cnc(N=Cc%10c[cH]->3[cH]->4cn%10)c9Cl)<-[cH]... 0.000

#23 Clc1cnc(N=Cc2nccc[cH]2->[Ru+2])c(Cl)c1 0.000

#24 Clc1cnc(N=Cc2ccccn2)c(Cl)[cH]1->[Ru+2] 0.000

#25 Clc1cnc(N=Cc2c[cH](->[Ru+2])ccn2)c(Cl)c1 0.000

Sequential multi-lig (v2) — 241 candidates

Pred: {"N": 2}