Compare #98 — BiometalDB

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

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 327 candidates

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

#2 C(/c1c2ccccc2cc2ccccc12)=[N]1/N=C([O][Ru+]<-1)c1ccccc1 0.903

#2 C(\c1c2ccccc2cc2ccccc12)=[N]1\N=C([O][Ru+]<-1)c1ccccc1 0.870

#2 C1=C[CH]2[CH]3[CH]4[CH]1[Ru+]2431[O]C(=N/[N]->1=C\c1c2ccccc2cc2ccccc12)c1ccccc1 0.630

#3 C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.001

#3 [Ru+][O]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1ccccc1 0.130

#3 C1=C[CH]2[CH](C=C1)[Ru+]21[O]C(=N/[N]->1=C\c1c2ccccc2cc2ccccc12)c1ccccc1 0.370

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

#4 C1=C[CH]2[Ru+]3[O]/C(=N\N=C/c4c5ccccc5cc5ccccc45)[C]23C=C1 0.050

#4 C(\c1c2ccccc2cc2ccccc12)=[N]1\N=C([O][Ru+]<-123456<-[cH]1[cH]->2[cH]->3[cH]->4[c... 0.270

#5 [O-]/C(=N\N=C/c1c2ccccc2c[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->5[c]->612)[cH]->73... 0.000

#5 C(=N\[N]1->[Ru+][O]C=1c1ccccc1)\c1c2ccccc2cc2ccccc12 0.010

#5 C(\c1c2ccccc2cc2ccccc12)=[N]1\N=C([O][Ru+]<-12<-[cH]1cccc[cH]->21)c1ccccc1 0.270

#6 [O-]/C(=N\N=C/c1c2c3cc4c1[CH]1[CH](C=C4)[Ru+2]14[CH](C=C3)[CH]24)c1ccccc1 0.000

#6 [O-]/C(c1ccccc1)=[N]1->[Ru+2]<-[N]/1=C/c1c2ccccc2cc2ccccc12 0.000

#6 C(\c1c2ccccc2cc2ccccc12)=[N]1\N=C([O][Ru+]<-1234<-[cH]1cc[cH]->2[cH]->3[cH]->41)... 0.140

#7 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)C1=C[CH]2[Ru+2][CH]2C=C1 0.000

#7 [O-]/C(=N\[N](->[Ru+2])=C/c1c2ccccc2cc2ccccc12)c1ccccc1 0.000

#7 C(\c1c2ccccc2cc2ccccc12)=[N]1\N=C([O][Ru+]<-1<-[cH]1ccccc1)c1ccccc1 0.080

#8 [O-]/C(=N\N=C/c1c2c(cc3ccccc13)[CH]1[CH](C=C2)[Ru+2]12[CH]1C=CC=C[CH]12)c1ccccc1 0.000

#8 [Ru+2]<-[O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1ccccc1 0.000

#8 C(\c1c2ccccc2cc2ccccc12)=[N]1\N=C([O][Ru]<-123<-[cH]1ccc[cH]->2[cH]->31)c1ccccc1 0.000

#9 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)C1=CC=C[CH]2[Ru+2][CH]12 0.000

#9 [O-]/C(c1ccccc1)=[N](->[Ru+2])\N=C/c1c2ccccc2cc2ccccc12 0.000

#10 [O-]/C(=N\N=C/c1c2ccccc2cc2c1[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41)c1ccccc1 0.000

#10 [O-]/C(=N\N=C/c1c2c(cc3ccccc13)[CH]1[Ru+2][CH]1C=C2)c1ccccc1 0.000

#11 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#11 [O-]/C(=N\N=C/c1c2c(cc3ccccc13)C=C[CH]1[Ru+2][CH]21)c1ccccc1 0.000

#12 [O-]/C(=N\N=C/c1c2ccccc2cc2c[cH](->[Ru+2])ccc12)c1ccccc1 0.000

#12 [O-]/C(=N\N=C/c1c2ccccc2c[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->5[c]->612)[cH]->73... 0.000

#13 [O-]/C(=N\N=C/c1c2ccccc2cc2ccc[cH](->[Ru+2])c12)c1ccccc1 0.000

#13 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]-... 0.000

#14 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)C1=C[CH]2[CH](C=C1)[Ru+2]21[CH]2C=CC=C[CH]21 0.000

#14 [O-]/C(=N\N=C/c1c2c(cc3ccccc13)=C[CH]1[Ru+2][CH]1C=2)c1ccccc1 0.000

#15 [O-]/C(=N\N=C/c1c2ccccc2[cH]2->[Ru+2]3<-[cH]4ccc2c1[cH]->34)c1ccccc1 0.000

#15 [O-]/C(=N\N=C/c1c2c(cc3ccccc13)[CH]1[CH]3[CH]4[CH]2[Ru+2]134)c1ccccc1 0.000

#16 [O-]/C1=N\N=C/c2c3ccccc3[cH](->[Ru+2]3<-[cH]4cccc1[cH]->34)c1ccccc21 0.000

#16 [O-]/C(=N\N=C/c1c2c3cc4c1C=C[CH]1[CH]4[Ru+2]14[CH](C=C2)[CH]34)c1ccccc1 0.000

#17 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1cc[cH](->[Ru+2]2<-[cH]3cccc[cH]->23)cc1 0.000

#17 [O-]/C(=N\N=C/c1c2c3cc4c1[CH]1[CH](C=C4)[Ru+2]14[CH](C=C2)[CH]34)c1ccccc1 0.000

#18 [O-]/C1=N\N=C/c2c3ccccc3cc3cc[cH]4->[Ru+2](<-[cH]5cccc1c5)<-[cH]4c23 0.000

#18 [O-]/C(=N\N=C/c1c2c3cc4c1[CH]1[CH](C=C4)[Ru+2]14[CH](C=C3)[CH]24)c1ccccc1 0.000

#19 [O-]/C(=N\N=C/c1c2c[cH]3->[Ru+2]4<-[cH]5ccc1c(cc2cc3)[cH]->45)c1ccccc1 0.000

#19 [O-]/C(=N\N=C/c1c2ccccc2cc2cc[cH]3->[Ru+2]<-[cH]3c12)c1ccccc1 0.000

#20 [O-]/C1=N\N=C/c2c3ccccc3cc3c[cH]4->[Ru+2](<-[cH]5ccc1cc5)<-[cH]4cc23 0.000

#20 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)C1=C[CH]2[Ru+2][CH]2C=C1 0.000

#21 [O-]/C(=N\N=C/c1c2cc[cH]3->[Ru+2]4<-[cH]5ccc1c(cc2c3)[cH]->45)c1ccccc1 0.000

#21 [O-]/C(=N\N=C/c1c2ccccc2cc2c1cc[cH]1->[Ru+2]<-[cH]21)c1ccccc1 0.000

#22 [O-]/C1=N\N=C/c2c3ccccc3cc3ccc[cH](->[Ru+2]4<-[cH]5cccc1[cH]->45)c23 0.000

#22 [O-]/C1=N\N=C/c2c3c(cc4ccccc24)[CH]2[CH](C=C3)[Ru+2]23[CH]2C=CC1=C[CH]23 0.000

#23 [O-]/C1=N\N=C/c2c3ccccc3cc3cc[cH](->[Ru+2]4<-[cH]5ccc1c[cH]->45)cc23 0.000

#23 [O-]/C(=N\N=C/c1c2ccccc2cc2c1c[cH]1->[Ru+]3<-[cH]2[cH]->31)c1ccccc1 0.000

#24 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1ccc[cH]2->[Ru+2](<-[cH]3ccccc3)<-[cH]12 0.000

#24 [O-]/C(=N\N=C/c1c2ccccc2cc2c[cH]3->[Ru+]4<-[cH](c12)[cH]->43)c1ccccc1 0.000

#25 [O-]/C(=N\N=C/c1c2cc[cH]3->[Ru+2]4<-[cH]5cc(cc2c3)c1c[cH]->45)c1ccccc1 0.000

#25 [O-]/C1=N\N=C/c2c3c(cc4ccccc24)[CH]2[CH](C=C3)[Ru+2]23[CH]2C=CC=C1[CH]23 0.000

#26 [O-]/C1=N\N=C/c2c3ccccc3cc3cc[cH](->[Ru+2]4<-[cH]5cccc1[cH]->45)cc23 0.000

#26 [O-]/C1=N\N=C/c2c3c(cc4ccccc24)C=C[CH]2[CH]3[Ru+2]23[CH]2C=CC1=C[CH]23 0.000

#27 [O-]/C1=N\N=C/c2c3ccccc3cc3c2cc[cH]2->[Ru+2](<-[cH]4ccccc41)<-[cH]32 0.000

#27 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)C1=CC=C[CH]2[Ru+2][CH]12 0.000

#28 [O-]/C1=N\N=C/c2c3ccccc3cc3c[cH]4->[Ru+2](<-[cH]5ccccc51)<-[cH]4cc23 0.000

#28 [O-]/C1=N\N=C/c2c3c(cc4ccccc24)C=C[CH]2[CH]3[Ru+2]23[CH]2C=CC=C1[CH]23 0.000

#29 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#30 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#31 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

#32 [O-]/C(=N\N=C/c1c2ccccc2cc2c1[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41)c1ccccc1 0.000

#33 [O-]/C(=N\N=C/c1c2ccccc2cc2c[cH]3->[Ru+2]<-[cH]3cc12)c1ccccc1 0.000

#34 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1ccc[cH]2->[Ru+2]<-[cH]12 0.000

#35 [O-]/C(=N\N=C/c1c2ccccc2[cH](->[Ru+2])c2ccccc12)c1ccccc1 0.000

#36 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#37 [O-]/C(=N\N=C/c1c2ccccc2c[c]23->[Ru+2]<-[c]12cccc3)c1ccccc1 0.000

#38 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#39 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1cc[cH](->[Ru+2])cc1 0.000

#40 [O-]/C(=N\N=C/c1c2ccccc2cc2c[cH](->[Ru+2])ccc12)c1ccccc1 0.000

#41 [O-]/C(=N\N=C/c1c2ccccc2cc2ccc[cH](->[Ru+2])c12)c1ccccc1 0.000

#42 [O-]/C(=N\N=C/c1c2ccccc2cc2cc[cH](->[Ru+2])cc12)c1ccccc1 0.000

#43 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1ccc[cH](->[Ru+2])c1 0.000

#44 [O-]/C(=N\N=C/c1c2ccccc2cc2c1ccc[cH]2->[Ru+2])c1ccccc1 0.000

#45 [O-]/C(=N\N=C/c1c2ccccc2[cH]2->[Ru+2]3<-[cH]4ccc2c1[cH]->34)c1ccccc1 0.000

#46 [O-]/C(=N\N=C/c1c2c3ccc[cH]2->[Ru+2]2<-[cH]4ccc(c3)c1[cH]->24)c1ccccc1 0.000

#47 [O-]/C1=N\N=C/c2c3ccccc3[cH](->[Ru+2]3<-[cH]4ccc1c[cH]->34)c1ccccc21 0.000

#48 [O-]/C1=N\N=C/c2c3ccccc3[cH](->[Ru+2]3<-[cH]4cccc1[cH]->34)c1ccccc21 0.000

#49 [O-]/C(=N\N=C/c1c2ccc[cH]3->[Ru+2]4<-[cH]5ccc(cc23)c1[cH]->45)c1ccccc1 0.000

#50 [O-]/C(=N\N=C/c1c2ccc[cH]3->[Ru+2]4<-[cH]5ccc1c(cc23)[cH]->45)c1ccccc1 0.000

#51 [O-]/C(=N\N=C/c1c2ccccc2[cH]2->[Ru+2]3<-[cH]4cc1c2c[cH]->34)c1ccccc1 0.000

#52 [O-]/C1=N\N=C/c2c3ccccc3cc3c2cc[cH]2->[Ru+2](<-[cH]4ccc1cc4)<-[cH]32 0.000

#53 [O-]/C(=N\N=C/c1c2cc[cH]3->[Ru+2]4<-[cH]5cccc(cc2[cH]->43)c15)c1ccccc1 0.000

#54 [O-]/C1=N\N=C/c2c3ccccc3cc3cc[cH]4->[Ru+2](<-[cH]5cccc1c5)<-[cH]4c23 0.000

#55 [O-]/C1=N\N=C/c2c3ccccc3cc3c2cc[cH]2->[Ru+2](<-[cH]4cccc1c4)<-[cH]32 0.000

#56 [O-]/C1=N\N=C/c2c3ccccc3cc3cc[cH]4->[Ru+2](<-[cH]5ccc1cc5)<-[cH]4c23 0.000

#57 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1cccc[cH]1->[Ru+2] 0.000

#58 [O-]/C1=N\N=C/c2c3ccccc3cc3c2ccc[cH]3->[Ru+2]2<-[cH]3ccc1c[cH]->23 0.000

#59 [O-]/C(=N\N=C/c1c2c[cH]3->[Ru+2]4<-[cH]5ccc1c(cc2cc3)[cH]->45)c1ccccc1 0.000

#60 [O-]/C(=N\N=C/c1c2c[cH]3->[Ru+2]4<-[cH]5ccc(cc2cc3)c1[cH]->45)c1ccccc1 0.000

#61 [O-]/C(=N\N=C/c1c2cc[cH]3->[Ru+2]4<-[cH]5ccc(cc2c3)c1[cH]->45)c1ccccc1 0.000

#62 [O-]/C1=N\N=C/c2c3ccccc3cc3c[cH]4->[Ru+2](<-[cH]5ccc1cc5)<-[cH]4cc23 0.000

#63 [O-]/C1=N\N=C/c2c3ccccc3cc3ccc[cH](->[Ru+2]4<-[cH]5cccc1[cH]->45)c23 0.000

#64 [O-]/C(=N\N=C/c1c2c[cH]3->[Ru+2]4<-[cH]5cccc1c5cc2c[cH]->43)c1ccccc1 0.000

#65 [O-]/C(=N\N=C/c1c2cc[cH]3->[Ru+2]4<-[cH]5ccc1c(cc2c3)[cH]->45)c1ccccc1 0.000

#66 [O-]/C1=N\N=C/c2c3ccccc3cc3c2ccc[cH]3->[Ru+2]2<-[cH]3cccc1[cH]->23 0.000

#67 [O-]/C1=N\N=C/c2c3ccccc3cc3ccc[cH](->[Ru+2]4<-[cH]5ccc1c[cH]->45)c23 0.000

#68 [O-]/C1=N\N=C/c2c3ccccc3cc3c[cH]4->[Ru+2](<-[cH]5cccc1c5)<-[cH]4cc23 0.000

#69 [O-]/C(=N\N=C/c1c2c[cH]3->[Ru+2]4<-[cH]5cccc(cc2c[cH]->43)c15)c1ccccc1 0.000

#70 [O-]/C1=N\N=C/c2c3ccccc3cc3cc[cH](->[Ru+2]4<-[cH]5ccc1c[cH]->45)cc23 0.000

#71 [O-]/C(=N\N=C/c1c2c[cH]3->[Ru+2]4<-[cH]5cc(cc2cc3)c1c[cH]->45)c1ccccc1 0.000

#72 [O-]/C1=N\N=C/c2c3ccccc3cc3c[cH](->[Ru+2]4<-[cH]5ccc1c[cH]->45)ccc23 0.000

#73 [O-]/C(=N\N=C/c1c2cc[cH]3->[Ru+2]4<-[cH]5cc(cc2c3)c1c[cH]->45)c1ccccc1 0.000

#74 [O-]/C1=N\N=C/c2c3ccccc3cc3cc[cH](->[Ru+2]4<-[cH]5cccc1[cH]->45)cc23 0.000

#75 [O-]/C1=N\N=C/c2c3ccccc3cc3c[cH](->[Ru+2]4<-[cH]5cccc1[cH]->45)ccc23 0.000

#76 [O-]/C1=N\N=C/c2c3ccccc3cc3c2cc[cH]2->[Ru+2](<-[cH]4ccccc41)<-[cH]32 0.000

#77 [O-]/C1=N\N=C/c2c3ccccc3cc3cc[cH]4->[Ru+2](<-[cH]5ccccc51)<-[cH]4c23 0.000

#78 [O-]/C1=N\N=C/c2c3ccccc3cc3c[cH]4->[Ru+2](<-[cH]5ccccc51)<-[cH]4cc23 0.000

Sequential multi-lig (v2) — 327 candidates

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