Compare #503 — BiometalDB

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

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 234 candidates

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

#2 O=C1[O][Ru+]<-[n]2c1[nH]c1ccccc12 0.882

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.294

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.085

#5 O=C1[O-]->[Ru+2]<-[n]2c1[nH]c1ccccc12 0.021

#6 O=C([O][Ru+])c1nc2ccccc2[nH]1 0.007

#7 O=C([O-])c1nc2c([nH]1)C=C[CH]1[Ru+2][CH]21 0.000

#8 O=C([O-]->[Ru+2])c1nc2ccccc2[nH]1 0.000

#9 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1c(C(=O)[O-])[nH]c2ccccc21 0.000

#10 O=C([O-])c1nc2c([nH]1)[CH]1[Ru+2][CH]1C=C2 0.000

#11 O=C([O-])c1[nH]c2c3cc[cH]4->[Ru+2](<-[cH]24)<-[n]13 0.000

#12 [O-]C1=[O]->[Ru+2]<-[n]2c1[nH]c1ccccc12 0.000

#13 O=C([O-])c1nc2c[cH]3->[Ru+]4<-[cH](c2[nH]1)[cH]->43 0.000

#14 O=C([O-])c1nc2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)[nH]1 0.000

#15 O=C([O-])c1nc2c([nH]1)[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#16 O=C([O-])c1nc2c[cH]3->[Ru+2]<-[cH]3cc2[nH]1 0.000

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

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4nc(C(=O)[O-])[nH]c43)<-[cH]12 0.000

#19 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4[nH]c(C(=O)[O-])nc4[cH]->23)c1 0.000

#20 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4nc(C(=O)[O-])[nH]c4c3)<-[cH]12 0.000

#21 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4nc(C(=O)[O-])[nH]c4c[cH]->23)c1 0.000

#22 O=C([O-])c1nc2ccc[cH](->[Ru+2])c2[nH]1 0.000

#23 [O-]C(=[O]->[Ru+2])c1nc2ccccc2[nH]1 0.000

#24 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3nc(C(=O)[O-])[nH]c3[cH]->12 0.000

#25 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4[nH]c(C(=O)[O-])nc4c3)<-[cH]12 0.000

#26 O=C([O-])c1nc2cc[cH](->[Ru+2])cc2[nH]1 0.000

#27 O=C([O-])c1nc2c[cH](->[Ru+2])ccc2[nH]1 0.000

Sequential multi-lig (v2) — 234 candidates