Compare #642 — BiometalDB

{"S": 4, "O": 2}

Ground Truth

0.400

Single-lig

0.462

Sequential

+0.062

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"O": 2}

#2 Oc1ccc(/C=C/C2=CC(/C=C/c3ccc(O)cc3)=[O]->[Ru+][O]2)cc1 0.781

#3 C1C[S]2->[Ru+2]3<-[S]1CC[S]->3CC2 0.260

#4 CS(C)=[O]->[Ru+2] 0.202

#5 O=C(/C=C(/C=C/c1ccc(O)cc1)[O][Ru+])/C=C/c1ccc(O)cc1 0.139

#6 C1C[S]2->[Ru+2]<-[S](CCS1)CC2 0.058

#7 C[S](C)(=O)->[Ru+2] 0.047

#8 [Ru+2]<-[S]1CCSCCSCC1 0.035

#9 O=C(C=C(/C=C/c1ccc(O)cc1)[O][Ru+])/C=C/c1ccc(O)cc1 0.032

#10 C[S](C)(=O)->[Ru+2]<-[S]1CCSCCSCC1 0.023

#11 Oc1ccc(/C=C/C2=CC(/C=C/c3ccc(O)cc3)=[O]->[Ru+2]<-[O-]2)cc1 0.001

#12 O=C(C=C([O-])/C=C/c1ccc(O)cc1)[CH]1[Ru+2][CH]1c1ccc(O)cc1 0.000

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

#14 O=C(C=C([O-])[CH]1[Ru+2][CH]1c1ccc(O)cc1)/C=C/c1ccc(O)cc1 0.000

#15 [O-]C(=CC(/C=C/c1ccc(O)cc1)=[O]->[Ru+2])/C=C/c1ccc(O)cc1 0.000

#16 O=C(C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc([OH]->[Ru+2])cc1 0.000

#17 O=C(C=C([O-])/C=C/c1ccc([OH]->[Ru+2])cc1)/C=C/c1ccc(O)cc1 0.000

#18 O=C1C=C([O-])/C=C/c2ccc([OH]->[Ru+2]<-[OH]c3ccc(/C=C/1)cc3)cc2 0.000

#19 O=C(C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)[cH]2->[Ru+2]<-[cH]12 0.000

#20 O=C(C=C([O-])/C=C/c1ccc(O)[cH]2->[Ru+2]<-[cH]12)/C=C/c1ccc(O)cc1 0.000

#21 O=C(/C=C/c1ccc(O)cc1)[CH](->[Ru+2])=C([O-])/C=C/c1ccc(O)cc1 0.000

#22 O=C1C=C([O-])/C=C/c2ccc(O)c[cH]2->[Ru+2]2<-[cH]3c(O)ccc(/C=C/1)[cH]->23 0.000

#23 O=C1C=C([O-])/C=C/c2ccc(O)[cH]3->[Ru+2](<-[cH]4cc(O)ccc4/C=C/1)<-[cH]23 0.000

#24 O=C1C=C([O-])/C=C/c2ccc(O)[cH](->[Ru+2]3<-[cH]4c(O)ccc(/C=C/1)[cH]->34)c2 0.000

#25 O=C1C=C([O-])/C=C/c2ccc(O)[cH]3->[Ru+2](<-[cH]4cc(/C=C/1)ccc4O)<-[cH]23 0.000

#26 O=C(C=C([O-])/[CH](->[Ru+2])=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1 0.000

#27 O=C(C=C([O-])/C=C/c1ccc(O)c[cH]1->[Ru+2])/C=C/c1ccc(O)cc1 0.000

#28 O=C(C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)c[cH]1->[Ru+2] 0.000

#29 O=C(C=C([O-])/C=C/c1ccc(O)[cH](->[Ru+2])c1)/C=C/c1ccc(O)cc1 0.000

#30 O=C(C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)[cH](->[Ru+2])c1 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"S": 11, "O": 2}