Compare #418 — BiometalDB

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

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 225 candidates

Pred: {"O": 2}

#2 O=C1[O][Ru][O]C1=O 0.952

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.128

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.094

#5 Cn1cc[n+]2CC(c3ccccc3)[O](C)->[Ru+2]<-[c-]12 0.041

#6 O=C([O-])C(=O)[O][Ru+] 0.034

#7 COC1C[n+]2ccn(C)[c-]2->[Ru+2]23456<-[cH]7[cH]->2[cH]->3[c]->41[cH]->5[cH]->67 0.007

#8 O=C([O-])C(=O)[O-]->[Ru+2] 0.001

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

#10 O=C([O-])C([O-])=[O]->[Ru+2] 0.000

#11 C[n+]1[c-]n(CC(c2ccccc2)[O](C)->[Ru]2[O]C(=O)C(=O)[O]2)cc1 0.000

#12 COC(Cn1[c-][n+](C)cc1)[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->62 0.000

#13 COC(Cn1[c-][n+](C)cc1)c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#14 COC(Cn1[c-][n+](C)cc1)c1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#15 COC(Cn1[c-][n+](C)cc1)c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#16 COC(Cn1[c-][n+](C)cc1)c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

#17 COC(Cn1[c-][n+](C)cc1)C1=CC=C[CH]2[Ru+2][CH]12 0.000

#18 COC(Cn1[c-][n+](C)cc1)c1ccc[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]12 0.000

#19 COC(Cn1[c-][n+](C)cc1)c1ccc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1 0.000

#20 COC(Cn1[c-][n+](C)cc1)c1cc[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]2c1 0.000

#21 COC(Cn1[c-][n+](C)cc1)c1cc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)cc1 0.000

#22 COC(Cn1[c-][n+](C)cc1)c1ccc[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]12 0.000

#23 COC(Cn1[c-][n+](C)cc1)c1cc[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2c1 0.000

#24 C[n+]1[c-]n(CC(c2ccccc2)[O](C)->[Ru+2]<-[O]=C([O-])C(=O)[O-])cc1 0.000

#25 COC(Cn1[c-][n+](C)cc1)c1ccc[cH](->[Ru+2])c1 0.000

#26 COC(Cn1[c-][n+](C)cc1)c1cc[cH](->[Ru+2])cc1 0.000

Sequential multi-lig (v2) — 225 candidates