Compare #196 — BiometalDB

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

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 271 candidates

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

#2 CC(c1ccccc1)=[N]1N=C([O][Ru+]<-1)c1ccc(Cl)cc1 0.686

#2 CC(c1ccccc1)=[N]1N=C([O][Ru+]<-1)c1ccc(Cl)cc1 0.660

#2 CC(c1ccccc1)=[N]1N=C([O][Ru+]<-1234[CH]1C=C[CH]2[CH]3[CH]14)c1ccc(Cl)cc1 0.390

#3 c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.017

#3 CC(=N[N]1->[Ru+][O]C=1c1ccc(Cl)cc1)c1ccccc1 0.010

#3 CC(c1ccccc1)=[N]1N=C([O][Ru+]<-123456<-[cH]1[cH]->2[cH]->3[cH]->4[cH]->5[cH]->61... 0.120

#4 c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.007

#4 CC1=NN=C([O][Ru+]23456<-[cH]7[cH]->2[cH]->3[c]->41[cH]->5[cH]->67)c1ccc(Cl)cc1 0.000

#4 CC(c1ccccc1)=[N]1N=C([O][Ru+]<-12[CH]1C=CC=C[CH]12)c1ccc(Cl)cc1 0.080

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

#5 CC(c1ccccc1)=[N]1->[Ru+2]<-[N]1=C([O-])c1ccc(Cl)cc1 0.000

#5 CC(c1ccccc1)=[N]1N=C([O][Ru+]<-12<-[cH]1cccc[cH]->21)c1ccc(Cl)cc1 0.020

#6 CC(c1ccccc1)=[N]1->[Ru+2]<-[N]1=C([O-])c1ccc(Cl)cc1 0.000

#6 CC(=NN=C([O][Ru+])c1ccc(Cl)cc1)c1ccccc1 0.000

#6 CC(c1ccccc1)=[N]1N=C([O][Ru+]<-1234<-[cH]1cc[cH]->2[cH]->3[cH]->41)c1ccc(Cl)cc1 0.010

#7 CC(=N[N](->[Ru+2])=C([O-])c1ccc(Cl)cc1)c1ccccc1 0.000

#7 CC(c1ccccc1)=[N]1N=C([O][Ru+]<-1<-[cH]1ccccc1)c1ccc(Cl)cc1 0.000

#8 CC(=NN=C([O-]->[Ru+2])c1ccc(Cl)cc1)c1ccccc1 0.000

#8 CC(c1ccccc1)=[N](->[Ru+2])N=C([O-])c1ccc(Cl)cc1 0.000

#8 CC(c1ccccc1)=[N]1N=C([O][Ru]<-123<-[cH]1ccc[cH]->2[cH]->31)c1ccc(Cl)cc1 0.000

#9 CC(=NN=C([O-])c1ccc(Cl)cc1)[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->... 0.000

#9 CC(=NN=C([O-]->[Ru+2])c1ccc(Cl)cc1)c1ccccc1 0.000

#10 CC(=NN=C([O-])c1ccc(Cl)cc1)c1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#10 CC(=NN=C([O-])c1ccc(Cl)cc1)[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->... 0.000

#11 CC(=NN=C([O-])c1ccc(Cl)cc1)C1=C[CH]2[Ru+2][CH]2C=C1 0.000

#11 CC(=NN=C([O-])c1ccc(Cl)cc1)c1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#12 CC(=NN=C([O-])c1ccc(Cl)cc1)c1ccc[cH]2->[Ru+2]<-[cH]12 0.000

#12 CC(=NN=C([O-])c1ccc(Cl)cc1)C1=C[CH]2[Ru+2][CH]2C=C1 0.000

#13 CC(=NN=C([O-])c1ccc(Cl)cc1)c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

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

#14 CC(=NN=C([O-])c1ccc(Cl)cc1)c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

#14 CC(=NN=C([O-])c1ccc(Cl)cc1)C1=CC=C[CH]2[Ru+2][CH]12 0.000

#15 CC(=NN=C([O-])c1ccc(Cl)cc1)c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#15 CC(=NN=C([O-])c1ccc(Cl)cc1)c1ccc[cH]2->[Ru+2]<-[cH]12 0.000

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

#16 CC(=NN=C([O-])c1ccc(Cl)cc1)c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

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

#17 CC(=NN=C([O-])c1ccc(Cl)cc1)c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

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

#18 CC(=NN=C([O-])c1ccc(Cl)cc1)c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

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

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

#20 CC1=NN=C([O-])c2ccc(Cl)c[cH]2->[Ru+2]2<-[cH]3ccc1c[cH]->23 0.000

#20 CC(=NN=C([O-])c1ccc(Cl)cc1)c1cc[cH](->[Ru+2])cc1 0.000

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

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

#22 CC(=NN=C([O-])c1ccc(Cl)cc1)c1cccc[cH]1->[Ru+2]1<-[cH]2cccc[cH]->12 0.000

#22 CC(=NN=C([O-])c1ccc(Cl)cc1)c1ccc[cH](->[Ru+2])c1 0.000

#23 CC(=NN=C([O-])c1ccc(Cl)cc1)C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

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

#24 CC1=NN=C([O-])c2ccc(Cl)c[cH]2->[Ru+2]2<-[cH]3cccc1[cH]->23 0.000

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

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

#25 CC1=NN=C([O-])c2ccc(Cl)c[cH]2->[Ru+2]2<-[cH]3ccc1c[cH]->23 0.000

#26 CC(=NN=C([O-])c1ccc(Cl)cc1)C1=C[CH]2[CH](C=C1)[Ru+2]21[CH]2C=CC=C[CH]21 0.000

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

#27 CC(=NN=C([O-])c1ccc(Cl)cc1)C1=CC=C[CH]2[CH]1[Ru+2]21[CH]2C=CC=C[CH]21 0.000

#27 CC(=NN=C([O-])c1ccc(Cl)cc1)C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#28 CC(=NN=C([O-])c1ccc(Cl)c[cH]1->[Ru+2])c1ccccc1 0.000

#29 CC1=NN=C([O-])c2ccc(Cl)c[cH]2->[Ru+2]2<-[cH]3cccc1[cH]->23 0.000

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

#31 CC(=NN=C([O-])c1ccc(Cl)cc1)c1cccc[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 271 candidates

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