Compare #762 — BiometalDB

{"N": 2}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 225 candidates

Pred: {"N": 2}

#2 C/C(c1ccc(O)cc1O)=[N]1/CC/[N](->[Ru+2]<-1)=C(/C)c1ccc(O)cc1O 0.859

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.013

#4 C/C1=N/CC/[N](->[Ru+2]<-[OH]c2cc(O)ccc21)=C(/C)c1ccc(O)cc1O 0.000

#5 C/C1=N/CC/[N](->[Ru+2]<-[OH]c2ccc1c(O)c2)=C(/C)c1ccc(O)cc1O 0.000

#6 C/C(=N/CC/[N]1->[Ru+2]<-[OH]c2ccc(/C=1C)c(O)c2)c1ccc(O)cc1O 0.000

#7 C/C(=N/CC/N=C(/C)c1ccc([OH]->[Ru+2])cc1O)c1ccc(O)cc1O 0.000

#8 C/C1=N/CC/N=C(/C)c2ccc([OH]->[Ru+2]<-[OH]c3ccc1c(O)c3)cc2O 0.000

#9 C/C(=N/CC/[N](->[Ru+2])=C(/C)c1ccc(O)cc1O)c1ccc(O)cc1O 0.000

#10 C/C1=N/CC/N=C(/C)c2ccc(O)cc2[OH]->[Ru+2]<-[OH]c2ccc1c(O)c2 0.000

#11 C/C1=N/CC/N=C(/C)c2ccc(O)cc2[OH]->[Ru+2]<-[OH]c2cc(O)ccc21 0.000

#12 C/C(=N/CC/N=C(/C)c1ccc(O)cc1[OH]->[Ru+2])c1ccc(O)cc1O 0.000

#13 C/C(=N/CC/N=C(/C)c1ccc2[OH]->[Ru+2]<-[OH]c1c2)c1ccc(O)cc1O 0.000

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

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

#16 C/C(=N/CC/N=C(/C)c1c(O)cc(O)[cH]2->[Ru+2]<-[cH]12)c1ccc(O)cc1O 0.000

#17 C/C(=N/CC/N=C(/C)c1c(O)cc(O)[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]12)c1ccc(O... 0.000

#18 C/C(=N/CC/N=C(/C)c1ccc(O)[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1O)c1ccc(O... 0.000

#19 C/C(=N/CC/N=C(/C)c1c(O)cc(O)[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]12)c1ccc(O... 0.000

#20 C/C1=N/CC/N=C(/C)c2c(O)cc(O)[cH]3->[Ru+2](<-[cH]4c(O)ccc1c4O)<-[cH]23 0.000

#21 C/C(=N/CC/N=C(/C)c1c[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c(O)cc1O)c1ccc(O... 0.000

#22 C/C(=N/CC/N=C(/C)c1c(O)cc(O)c[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12)c1ccc(O... 0.000

#23 C/C(=N/CC/N=C(/C)c1c(O)cc(O)c[cH]1->[Ru+2])c1ccc(O)cc1O 0.000

#24 C/C1=N/CC/N=C(/C)c2c(O)cc(O)[cH]3->[Ru+2](<-[cH]4cc1c(O)cc4O)<-[cH]23 0.000

#25 C/C1=N/CC/N=C(/C)c2c(O)cc(O)[cH]3->[Ru+2](<-[cH]4cc(O)cc(O)c41)<-[cH]23 0.000

#26 C/C(=N/CC/N=C(/C)c1c[cH](->[Ru+2])c(O)cc1O)c1ccc(O)cc1O 0.000

Sequential multi-lig (v2) — 225 candidates

Pred: {"N": 4}