Compare #637 — BiometalDB

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

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 225 candidates

Pred: {"N": 1}

#2 CC(C)c1cccc(C(C)C)c1/N=C/c1ccccc1[NH][Ru+] 0.897

#3 CC(=O)[O][Ru+] 0.480

#4 CC1[O][Ru+]<-[O]=1 0.047

#5 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.022

#6 CC([O-])=[O]->[Ru+2] 0.000

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

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

#9 CC(C)c1cccc(C(C)C)c1/N=C/c1c([NH-])[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#10 CC(C)c1cccc(C(C)C)c1[N]1=Cc2c([NH-])ccc[cH]2->[Ru+2]<-1 0.000

#11 CC(C)c1cccc(C(C)C)c1/N=C/c1c[cH]2->[Ru+]3<-[cH](c1[NH-])[cH]->32 0.000

#12 CC(C)c1c(/N=C/c2ccccc2[NH-])c(C(C)C)[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#13 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc(/C=N/c3c(C(C)C)cccc3C(C)C)c([NH-])[cH]->1... 0.000

#14 CC(C)c1cccc(C(C)C)c1/N=C/c1c([NH-])c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#15 CC(C)c1cc[cH]2->[Ru+2]3<-[cH]4ccc(/C=N/c1c2C(C)C)c([NH-])[cH]->34 0.000

#16 CC(C)c1c[cH]2->[Ru+2]3<-[cH]4ccc(/C=N/c1c(C(C)C)c2)c([NH-])[cH]->34 0.000

#17 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc(C(C)C)c(/N=C/c4ccccc4[NH-])c(C(C)C)[cH]->23... 0.000

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc(/C=N/c4c(C(C)C)cccc4C(C)C)c3[NH-])<-[cH]1... 0.000

#19 CC(C)c1cccc(C(C)C)c1/N=C/c1ccc[cH](->[Ru+2])c1[NH-] 0.000

#20 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc(C(C)C)c(/N=C/c3ccccc3[NH-])c(C(C)C)[cH]->1... 0.000

#21 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc([NH-])c(/C=N/c4c(C(C)C)cccc4C(C)C)[cH]->23... 0.000

#22 CC(C)c1cc[cH]2->[Ru+2]3<-[cH]4ccc([NH-])c(/C=N/c1c2C(C)C)[cH]->34 0.000

#23 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc([NH-])c(/C=N/c4c(C(C)C)cccc4C(C)C)c[cH]->23... 0.000

#24 CC(C)c1c[cH]2->[Ru+2]3<-[cH]4ccc([NH-])c(/C=N/c1c(C(C)C)[cH]->32)c4 0.000

#25 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc([NH-])c(/C=N/c3c(C(C)C)cccc3C(C)C)[cH]->1... 0.000

#26 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc([NH-])c(/C=N/c3c(C(C)C)cccc3C(C)C)c[cH]->1... 0.000

Sequential multi-lig (v2) — 225 candidates

Pred: {"O": 3, "N": 2}