Compare #101 — BiometalDB

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

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 256 candidates

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

#2 C(/c1c2ccccc2cc2ccccc12)=[N]1/N=C([O][Ru+]<-1)c1ccccc1 0.909

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.350

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

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.110

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

#4 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

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

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

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

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

#8 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c(/C=N\N=C(/[O-])c5ccccc5)c5ccccc5cc43)<-... 0.000

#9 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(/C([O-])=N/N=C\c4c5ccccc5cc5ccccc45)cc3)<-... 0.000

#10 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4cc5ccccc5c(/C=N\N=C(/[O-])c5ccccc5)c43)<-... 0.000

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4cc5ccccc5c(/C=N\N=C(/[O-])c5ccccc5)c4c3)<-... 0.000

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

#13 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c(/C=N\N=C(/[O-])c4ccccc4)c4ccccc4cc3[cH]... 0.000

#14 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4cc5ccccc5c(/C=N\N=C(/[O-])c5ccccc5)c4c[cH]-... 0.000

#15 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3cc4ccccc4c(/C=N\N=C(/[O-])c4ccccc4)c3[cH]... 0.000

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

#17 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cccc(/C([O-])=N/N=C\c4c5ccccc5cc5ccccc45)[cH]-... 0.000

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

#19 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3cc4ccccc4c(/C=N\N=C(/[O-])c4ccccc4)c3c[cH]... 0.000

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

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

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

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

#24 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccccc3/C([O-])=N/N=C\c3c4ccccc4cc4ccccc34)<-[c... 0.000

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

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

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

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

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

Sequential multi-lig (v2) — 256 candidates

Pred: {"N": 1}