Compare #115 — BiometalDB

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

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 211 candidates

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

#2 Clc1ccc(C2=N[N]3=Cc4ccc[s]4->[Ru+]<-3[O]2)cc1 0.012

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

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.006

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

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

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

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

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

#6 [O-]/C(=N\[N](->[Ru+2])=C/c1cccs1)c1ccc(Cl)cc1 0.000

#7 Clc1ccc(/C(=N/N=C\c2cccs2)[O-]->[Ru+2])cc1 0.000

#8 [O-]/C(=N\N=C/c1ccc[s]1->[Ru+2])c1ccc(Cl)cc1 0.000

#9 [O-]/C(=N\N=C/c1sc[cH]2->[Ru+2]<-[cH]12)c1ccc(Cl)cc1 0.000

#10 [O-]/C(=N\N=C/c1cccs1)c1ccc(Cl)[cH]2->[Ru+2]<-[cH]12 0.000

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(/C([O-])=N/N=C\c4cccs4)ccc3Cl)<-[cH]12 0.000

#12 [O-]/C(=N\N=C/c1scc[cH]1->[Ru+2])c1ccc(Cl)cc1 0.000

#13 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(Cl)ccc(/C([O-])=N/N=C\c4cccs4)[cH]->23)c1 0.000

#14 [O-]/C(=N\N=C/c1cccs1)c1ccc(Cl)[cH](->[Ru+2])c1 0.000

#15 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3csc(/C=N\N=C(/[O-])c4ccc(Cl)cc4)[cH]->23)c1 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3csc(/C=N\N=C(/[O-])c4ccc(Cl)cc4)c3)<-[cH]12 0.000

#17 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2c(Cl)ccc(/C([O-])=N/N=C\c3cccs3)[cH]->12 0.000

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(Cl)ccc3/C([O-])=N/N=C\c3cccs3)<-[cH]12 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccsc3/C=N\N=C(/[O-])c3ccc(Cl)cc3)<-[cH]12 0.000

#20 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2csc(/C=N\N=C(/[O-])c3ccc(Cl)cc3)[cH]->12 0.000

#21 [O-]/C(=N\N=C/c1cccs1)c1ccc(Cl)c[cH]1->[Ru+2] 0.000

#22 [O-]/C1=N\N=C/c2c[cH](->[Ru+2]3<-[cH]4c(Cl)ccc1[cH]->34)cs2 0.000

#23 [O-]/C1=N\N=C/c2scc[cH]2->[Ru+2]2<-[cH]3c(Cl)ccc1[cH]->23 0.000

#24 [O-]/C1=N\N=C/c2sc[cH]3->[Ru+2](<-[cH]4cc(Cl)ccc41)<-[cH]23 0.000

Sequential multi-lig (v2) — 211 candidates

Pred: {"O": 1}