Compare #428 — BiometalDB

{"N": 3, "O": 1}

Ground Truth

0.250

Single-lig

0.000

Sequential

-0.250

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 2}

#2 O=c1c2ccccc2[n]2->[Ru+2]<-[N]([O-])=C3c4ccccc4-n1c23 0.890

#3 O=c1c2ccccc2nc2n1C1=C(C2=N[O-])[CH]2[Ru+2][CH]2C=C1 0.000

#4 O=c1c2ccccc2nc2n1-c1c(cc[cH]3->[Ru+2]<-[cH]13)C2=N[O-] 0.000

#5 O=c1c2ccccc2nc2n1-c1c([cH]3->[Ru+2]45<-[cH]1[cH]->4[cH]->53)C2=N[O-] 0.000

#6 O=c1c2ccccc2nc2n1-c1c(c[cH]3->[Ru+]4<-[cH]1[cH]->43)C2=N[O-] 0.000

#7 O=c1c2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)nc2n1-c1ccccc1C2=N[O-] 0.000

#8 O=c1c2c[cH]3->[Ru+2]<-[cH]3cc2nc2n1-c1ccccc1C2=N[O-] 0.000

#9 O=c1c2c(nc3n1-c1ccccc1C3=N[O-])[CH]1[CH]3[CH]4[CH]2[Ru+2]134 0.000

#10 O=c1c2ccccc2nc2n1C1=C(C2=N[O-])[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c3C(=N[O-])c3nc5ccccc5c(=O)n3-4)<-[cH]12 0.000

#12 O=c1c2cc[cH]3->[Ru+2]4<-[cH]5cccc6c5C(=N[O-])c(nc2[cH]->43)n1-6 0.000

#13 O=c1c2c3nc4n1C1=C(C=C[CH]5[CH]1[Ru+2]51[CH](C=C2)[CH]31)C4=N[O-] 0.000

#14 O=c1c2c3nc4n1C1=C(C4=N[O-])[CH]4[CH](C=C1)[Ru+2]41[CH](C=C2)[CH]31 0.000

#15 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4c([cH]->23)-n2c(nc3ccccc3c2=O)C4=N[O-])c1 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4nc5n(c(=O)c43)-c3ccccc3C5=N[O-])<-[cH]12 0.000

#17 O=c1c2ccc[cH]3->[Ru+2]4<-[cH]5ccc6c([cH]->45)C(=N[O-])c(nc23)n1-6 0.000

#18 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c([cH]->12)C(=N[O-])c1nc2ccccc2c(=O)n1-3 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(c3)C(=N[O-])c3nc5ccccc5c(=O)n3-4)<-[cH]1... 0.000

#20 O=c1c2cc[cH]3->[Ru+2]4<-[cH]5ccc6c([cH]->45)C(=N[O-])c(nc2c3)n1-6 0.000

#21 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3nc4n(c(=O)c3[cH]->12)-c1ccccc1C4=N[O-] 0.000

#22 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4nc5n(c(=O)c4c3)-c3ccccc3C5=N[O-])<-[cH]12 0.000

#23 O=c1c2cc[cH]3->[Ru+2]4<-[cH]5ccc6c([cH]->45)-n1c(nc2c3)C6=N[O-] 0.000

#24 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c(=O)n4c(nc3[cH]->12)C(=N[O-])c1ccccc1-4 0.000

#25 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3c(c[cH]->12)-n1c(nc2ccccc2c1=O)C3=N[O-] 0.000

#26 O=c1c2c[cH]3->[Ru+2]4<-[cH]5cc6c(c[cH]->45)-n1c(nc2cc3)C6=N[O-] 0.000

#27 O=c1c2c[cH]3->[Ru+2]4<-[cH]5ccc6c(c5)C(=N[O-])c(nc2c[cH]->43)n1-6 0.000

#28 O=c1c2c[cH]3->[Ru+2]4<-[cH]5ccc6c(c5)-n1c(nc2c[cH]->43)C6=N[O-] 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: C:6(eta)