Compare #176 — BiometalDB

{"N": 3}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 253 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.220

#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]345678(<-[OH]c9cccnc9[N]->3=Cc3cccc[n]->43)<-[cH]([cH]->51)[c]... 0.040

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.022

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

#3 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](=Cc1cccc[... 0.030

#4 Oc1ccc[n]2->[Ru+2]<-[n]3ccccc3C=Nc12 0.002

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

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

#5 Oc1cccnc1N=Cc1cccc[n]1->[Ru+2] 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)<-[n]1ccccc1C=N... 0.000

#6 Oc1ccc[n](->[Ru+2])c1N=Cc1ccccn1 0.000

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

#7 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1ccccc1C=Nc1ncccc1O 0.000

#7 CC(C)[c]12->[Ru+2]34567(<-[cH]8cccnc8C=[N]->3c3ncccc3O)<-[cH]([cH]->41)[c]->5(C)... 0.000

#8 Oc1cccnc1[N]1=Cc2nccc[cH]2->[Ru+2]<-1 0.000

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

#9 Oc1c2N=Cc3cccc[n]3->[Ru+2]3<-[cH](cn2)[cH]->31 0.000

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

#10 Oc1cccnc1N=CC1=C[CH]2[Ru+2][CH]2C=N1 0.000

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

#11 Oc1c(N=Cc2ccccn2)nc[cH]2->[Ru+2]<-[cH]12 0.000

#11 CC(C)[c]12->[Ru+2]34567(<-[OH]c8ccc[n]->3c8N=Cc3ccccn3)<-[cH]([cH]->41)[c]->5(C)... 0.000

#12 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccnc(C=Nc4ncccc4O)[cH]->23)c1 0.000

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

#13 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccnc(C=Nc3ncccc3O)[cH]->12 0.000

#13 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc(O)c1N... 0.000

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc(N=Cc4ccccn4)c3O)<-[cH]12 0.000

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

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccnc3C=Nc3ncccc3O)<-[cH]12 0.000

#15 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc(N=Cc%10cccc[n]->3%10)c(O)[cH]->49)<-[cH]([cH... 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc(N=Cc4ccccn4)c(O)[cH]->23)c1 0.000

#16 CC(C)[c]12->[Ru+2]3456(<-[OH]c7cccnc7N=Cc7ccccn7)<-[cH]([cH]->31)[c]->4(C)[cH]->... 0.000

#17 Oc1c2N=Cc3cc[cH](->[Ru+2]4<-[cH](cn2)[cH]->41)cn3 0.000

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

#18 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc(C=Nc4ncccc4O)c[cH]->23)c1 0.000

#18 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccnc7C=Nc7ncccc7O)<-[cH]([cH]->31)[c]->4(C)[cH]->... 0.000

#19 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc(N=Cc3ccccn3)c(O)[cH]->12 0.000

#19 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccnc(C=Nc9ncccc9O)[cH]->38)<-[cH]([cH]->41)[c]->5... 0.000

#20 Oc1c2N=Cc3ncc[cH]4->[Ru+2](<-[cH]1ccn2)<-[cH]34 0.000

#20 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc(C=Nc8ncccc8O)nc7)<-[cH]([cH]->31)[c]->4(C)[cH]... 0.000

#21 Oc1c2N=Cc3c[cH]4->[Ru+2](<-[cH]1ccn2)<-[cH]4cn3 0.000

#21 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc(C=Nc9ncccc9O)c[cH]->38)<-[cH]([cH]->41)[c]->5... 0.000

#22 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc(C=Nc3ncccc3O)c[cH]->12 0.000

#22 CC(C)[c]12->[Ru+2]3456(<-[cH]7cnc(N=Cc8ccccn8)c(O)c7)<-[cH]([cH]->31)[c]->4(C)[c... 0.000

#23 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc(C=Nc4ncccc4O)c3)<-[cH]12 0.000

#23 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccnc(N=Cc8ccccn8)c7O)<-[cH]([cH]->31)[c]->4(C)[cH]... 0.000

#24 Oc1cccnc1N=Cc1nccc[cH]1->[Ru+2] 0.000

#24 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccnc(C=Nc8ncccc8O)c7)<-[cH]([cH]->31)[c]->4(C)[cH]... 0.000

#25 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cnc(N=Cc4ccccn4)c(O)c3)<-[cH]12 0.000

#25 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc(N=Cc9ccccn9)c(O)[cH]->38)<-[cH]([cH]->41)[c]-... 0.000

#26 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=NC(N=Cc2... 0.000

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

#28 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc(N=Cc%10ncc[cH]->3[cH]->4%10)c(O)c9)<-[cH]([c... 0.000

#29 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccnc9C=Nc9nc[cH]->3[cH]->4c9O)<-[cH]([cH]->51)[... 0.000

#30 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc(N=Cc%10ncc[cH]->3[cH]->4%10)c9O)<-[cH]([cH]... 0.000

#31 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc(N=Cc%10c[cH]->3[cH]->4cn%10)c(O)c9)<-[cH]([c... 0.000

#32 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(C=Nc%10nc[cH]->3[cH]->4c%10O)nc9)<-[cH]([cH]... 0.000

#33 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc(N=Cc%10c[cH]->3[cH]->4cn%10)c9O)<-[cH]([cH]... 0.000

#34 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc(C=Nc%10nc[cH]->3[cH]->4c%10O)c9)<-[cH]([cH]... 0.000

Sequential multi-lig (v2) — 253 candidates

Pred: {"O": 1, "N": 2}