Compare #195 — BiometalDB

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

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 301 candidates

Pred: C:6(eta)

#2 c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.008

#2 CC(c1ccccc1)=[N]1N=C([O][Ru+]<-1)c1ccccc1 0.630

#3 C1=C[CH]2[Ru+2][CH]2C=C1 0.001

#3 CC(=N[N]1->[Ru+][O]C=1c1ccccc1)c1ccccc1 0.020

#4 [Ru+2]<-[cH]1ccccc1 0.000

#4 CC(=NN=C1[O][Ru+]2[CH]3C=CC=C[C]132)c1ccccc1 0.000

#5 CC(=NN=C([O][Ru+])c1ccccc1)c1ccccc1 0.000

#5 CC1=NN=C([O][Ru+]23456<-[cH]7[cH]->2[cH]->3[c]->41[cH]->5[cH]->67)c1ccccc1 0.000

#6 CC(=N[N](->[Ru+2])=C([O-])c1ccccc1)c1ccccc1 0.000

#6 CC(c1ccccc1)=[N]1->[Ru+2]<-[N]1=C([O-])c1ccccc1 0.000

#7 CC(=NN=C([O-])[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->62)c1ccccc1 0.000

#7 CC(=NN=C([O][Ru+])c1ccccc1)c1ccccc1 0.000

#8 CC(=NN=C([O-])c1ccccc1)[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->62 0.000

#8 CC(=N[N](->[Ru+2])=C([O-])c1ccccc1)c1ccccc1 0.000

#9 CC(=NN=C([O-])c1ccccc1)c1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#9 CC(c1ccccc1)=[N](->[Ru+2])N=C([O-])c1ccccc1 0.000

#10 CC(=NN=C([O-])C1=CC=C[CH]2[Ru+2][CH]12)c1ccccc1 0.000

#10 CC(=NN=C([O-]->[Ru+2])c1ccccc1)c1ccccc1 0.000

#11 CC(=NN=C([O-])c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32)c1ccccc1 0.000

#11 CC(=NN=C([O-])[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->62)c1ccccc1 0.000

#12 CC(=NN=C([O-])c1ccccc1)c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

#12 CC(=NN=C([O-])c1ccccc1)[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->62 0.000

#13 CC(=NN=C([O-])c1cc[cH](->[Ru+2]2<-[cH]3cccc[cH]->23)cc1)c1ccccc1 0.000

#13 CC(=NN=C([O-])c1cc[cH]2->[Ru+2]<-[cH]2c1)c1ccccc1 0.000

#14 CC(=NN=C([O-])c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42)c1ccccc1 0.000

#14 CC(=NN=C([O-])c1ccccc1)c1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#15 CC1=NN=C([O-])c2cc[cH](->[Ru+2]3<-[cH]4cccc1[cH]->34)cc2 0.000

#15 CC(=NN=C([O-])C1=C[CH]2[Ru+2][CH]2C=C1)c1ccccc1 0.000

#16 CC(=NN=C([O-])c1ccc[cH](->[Ru+2]2<-[cH]3cccc[cH]->23)c1)c1ccccc1 0.000

#16 CC(=NN=C([O-])C1=CC=C[CH]2[Ru+2][CH]12)c1ccccc1 0.000

#17 CC1=NN=C([O-])c2cc[cH]3->[Ru+2](<-[cH]4ccc1cc4)<-[cH]3c2 0.000

#17 CC(=NN=C([O-])c1ccccc1)C1=C[CH]2[Ru+2][CH]2C=C1 0.000

#18 CC1=NN=C([O-])c2ccc[cH](->[Ru+2]3<-[cH]4ccc1c[cH]->34)c2 0.000

#18 CC(=NN=C([O-])c1ccc[cH]2->[Ru+2]<-[cH]12)c1ccccc1 0.000

#19 CC(=NN=C([O-])c1ccccc1)c1cc[cH]2->[Ru+2](<-[cH]3ccccc3)<-[cH]2c1 0.000

#19 CC(=NN=C([O-])c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32)c1ccccc1 0.000

#20 CC1=NN=C([O-])c2ccc[cH]3->[Ru+2](<-[cH]4ccc1cc4)<-[cH]23 0.000

#20 CC(=NN=C([O-])c1ccccc1)C1=CC=C[CH]2[Ru+2][CH]12 0.000

#21 CC1=NN=C([O-])c2ccc[cH](->[Ru+2]3<-[cH]4cccc1[cH]->34)c2 0.000

#21 CC(=NN=C([O-])c1ccccc1)c1ccc[cH]2->[Ru+2]<-[cH]12 0.000

#22 CC(=NN=C([O-])C1=C[CH]2[CH](C=C1)[Ru+2]21[CH]2C=CC=C[CH]21)c1ccccc1 0.000

#22 CC1=NN=C([O-])C2=C[CH]3[CH](C=C2)[Ru+2]32[CH]3C=CC1=C[CH]32 0.000

#23 CC(=NN=C([O-])c1ccccc1)c1ccc[cH]2->[Ru+2](<-[cH]3ccccc3)<-[cH]12 0.000

#23 CC(=NN=C([O-])c1ccccc1)c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#24 CC(=NN=C([O-])C1=CC=C[CH]2[CH]1[Ru+2]21[CH]2C=CC=C[CH]21)c1ccccc1 0.000

#24 CC(=NN=C([O-])c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32)c1ccccc1 0.000

#25 CC1=NN=C([O-])c2cc[cH]3->[Ru+2](<-[cH]4ccccc41)<-[cH]3c2 0.000

#25 CC(=NN=C([O-])c1ccccc1)c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

#26 CC(=NN=C([O-])c1ccccc1)c1cccc[cH]1->[Ru+2]1<-[cH]2cccc[cH]->12 0.000

#26 CC1=NN=C([O-])C2=CC=C[CH]3[CH]2[Ru+2]32[CH]3C=CC1=C[CH]32 0.000

#27 CC(=NN=C([O-])c1ccccc1)C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#27 CC1=NN=C([O-])C2=C[CH]3[CH](C=C2)[Ru+2]32[CH]3C=CC=C1[CH]32 0.000

#28 CC1=NN=C([O-])c2ccc[cH]3->[Ru+2](<-[cH]4ccccc41)<-[cH]23 0.000

#28 CC(=NN=C([O-])c1cc[cH](->[Ru+2])cc1)c1ccccc1 0.000

#29 CC(=NN=C([O-])c1ccccc1)C1=CC=C[CH]2[CH]1[Ru+2]21[CH]2C=CC=C[CH]21 0.000

#29 CC1=NN=C([O-])C2=CC=C[CH]3[CH]2[Ru+2]32[CH]3C=CC=C1[CH]32 0.000

#30 CC1=NN=C([O-])c2cc[cH](->[Ru+2]3<-[cH]4ccc1c[cH]->34)cc2 0.000

#31 CC(=NN=C([O-])c1ccccc1)c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#32 CC(=NN=C([O-])c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42)c1ccccc1 0.000

#33 CC(=NN=C([O-])c1ccc[cH](->[Ru+2])c1)c1ccccc1 0.000

#34 CC1=NN=C([O-])c2cc[cH](->[Ru+2]3<-[cH]4cccc1[cH]->34)cc2 0.000

#35 CC1=NN=C([O-])c2cc[cH]3->[Ru+2](<-[cH]4ccc1cc4)<-[cH]3c2 0.000

#36 CC1=NN=C([O-])c2ccc[cH](->[Ru+2]3<-[cH]4ccc1c[cH]->34)c2 0.000

#37 CC1=NN=C([O-])c2cc[cH]3->[Ru+2](<-[cH]4cccc1c4)<-[cH]3c2 0.000

#38 CC(=NN=C([O-])C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234)c1ccccc1 0.000

#39 CC(=NN=C([O-])c1ccccc1)c1cc[cH](->[Ru+2])cc1 0.000

#40 CC(=NN=C([O-])c1ccccc1)c1ccc[cH](->[Ru+2])c1 0.000

#41 CC1=NN=C([O-])c2ccc[cH]3->[Ru+2](<-[cH]4ccc1cc4)<-[cH]23 0.000

#42 CC1=NN=C([O-])c2ccc[cH]3->[Ru+2](<-[cH]4cccc1c4)<-[cH]23 0.000

#43 CC1=NN=C([O-])c2ccc[cH](->[Ru+2]3<-[cH]4cccc1[cH]->34)c2 0.000

#44 CC1=NN=C([O-])c2cccc[cH]2->[Ru+2]2<-[cH]3ccc1c[cH]->23 0.000

#45 CC1=NN=C([O-])c2cc[cH]3->[Ru+2](<-[cH]4ccccc41)<-[cH]3c2 0.000

#46 CC(=NN=C([O-])c1ccccc1)C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#47 CC1=NN=C([O-])c2ccc[cH]3->[Ru+2](<-[cH]4ccccc41)<-[cH]23 0.000

#48 CC(=NN=C([O-])c1cccc[cH]1->[Ru+2])c1ccccc1 0.000

#49 CC1=NN=C([O-])c2cccc[cH]2->[Ru+2]2<-[cH]3cccc1[cH]->23 0.000

#50 CC(=NN=C([O-])c1ccccc1)c1cccc[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 301 candidates

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