Compare #102 — BiometalDB

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

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 247 candidates

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

#2 Clc1ccc(C2=N/[N](=C\c3c4ccccc4cc4ccccc34)->[Ru+][O]2)cc1 0.929

#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](->[Ru+2])=C/c1c2ccccc2cc2ccccc12)c1ccc(Cl)cc1 0.000

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

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

#5 [O-]/C(=N\N=C/c1c2c(cc3ccccc13)[CH]1[CH]3[CH]4[CH]2[Ru+2]134)c1ccc(Cl)cc1 0.000

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

#6 [O-]/C(=N\N=C/c1c2c3cc4c1C=C[CH]1[CH]4[Ru+2]14[CH](C=C2)[CH]34)c1ccc(Cl)cc1 0.000

#7 [O-]/C(=N\N=C/c1c2c3cc4c1[CH]1[CH](C=C4)[Ru+2]14[CH](C=C2)[CH]34)c1ccc(Cl)cc1 0.000

#8 [O-]/C(=N\N=C/c1c2ccccc2cc2c1c[cH]1->[Ru+]3<-[cH]2[cH]->31)c1ccc(Cl)cc1 0.000

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

#10 [O-]/C(=N\N=C/c1c2ccccc2c[c]23->[Ru+2]<-[c]12cccc3)c1ccc(Cl)cc1 0.000

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3c4ccccc4c(/C=N\N=C(/[O-])c4ccc(Cl)cc4)c4ccccc4... 0.000

#12 [O-]/C(=N\N=C/c1c2ccccc2cc2c1ccc[cH]2->[Ru+2])c1ccc(Cl)cc1 0.000

#13 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c(/C=N\N=C(/[O-])c5ccc(Cl)cc5)c5ccccc5cc4... 0.000

#14 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c(/C=N\N=C(/[O-])c4ccc(Cl)cc4)c4ccccc4cc3... 0.000

#15 [O-]/C(=N\N=C/c1c2ccccc2[cH]2->[Ru+2]3<-[cH]4cc1c2c[cH]->34)c1ccc(Cl)cc1 0.000

#16 [O-]/C(=N\N=C/c1c2cc[cH]3->[Ru+2]4<-[cH]5cccc(cc2[cH]->43)c15)c1ccc(Cl)cc1 0.000

#17 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3cc4ccccc4c(/C=N\N=C(/[O-])c4ccc(Cl)cc4)c3... 0.000

#18 [O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1ccc(Cl)c[cH]1->[Ru+2] 0.000

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

#20 [O-]/C(=N\N=C/c1c2c[cH]3->[Ru+2]4<-[cH]5ccc1c(cc2cc3)[cH]->45)c1ccc(Cl)cc1 0.000

#21 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3cc4ccccc4c(/C=N\N=C(/[O-])c4ccc(Cl)cc4)c3c... 0.000

#22 [O-]/C(=N\N=C/c1c2cc[cH]3->[Ru+2]4<-[cH]5ccc(cc2c3)c1[cH]->45)c1ccc(Cl)cc1 0.000

#23 [O-]/C(=N\N=C/c1c2cc[cH]3->[Ru+2]4<-[cH]5ccc1c(cc2c3)[cH]->45)c1ccc(Cl)cc1 0.000

#24 [O-]/C1=N\N=C/c2c3ccccc3cc3cc[cH]4->[Ru+2](<-[cH]5cc1ccc5Cl)<-[cH]4c23 0.000

#25 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(Cl)ccc3/C([O-])=N/N=C\c3c4ccccc4cc4ccccc34)... 0.000

#26 [O-]/C(=N\N=C/c1c2c[cH]3->[Ru+2]4<-[cH]5cc(cc2cc3)c1c[cH]->45)c1ccc(Cl)cc1 0.000

#27 [O-]/C1=N\N=C/c2c3ccccc3cc3c2cc[cH]2->[Ru+2](<-[cH]4cc(Cl)ccc41)<-[cH]32 0.000

#28 [O-]/C1=N\N=C/c2c3ccccc3cc3cc[cH]4->[Ru+2](<-[cH]5cc(Cl)ccc51)<-[cH]4c23 0.000

Sequential multi-lig (v2) — 247 candidates

Pred: {"O": 1}