Compare #51 — BiometalDB

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

Ground Truth

0.333

Single-lig

0.462

Sequential

+0.128

Δ Sequential

Single-ligand (v1) — 169 candidates

Pred: {"O": 2}

#2 Cc1occc2=[O]->[Ru+][O]c12 0.970

#2 Cc1occc2=[O]->[Ru+][O]c12 0.980

#2 Cc1occc2=[O]->[Ru]3([O]c12)[O]c1c(C)occc1=[O]->3 0.870

#3 C[S](C)(=O)->[Ru+2]<-[S](C)(C)=O 0.932

#3 Cc1occc(=O)c1[O][Ru+] 0.080

#3 Cc1occc(=O)c1[O][Ru]1[O]c2c(C)occc2=[O]->1 0.670

#4 CS(C)=[O]->[Ru+2]<-[O]=S(C)C 0.648

#4 Cc1occc2=[O]->[Ru+2]<-[O-]c12 0.010

#4 Cc1occc2=[O]->[Ru+]3([O]c12)<-[O]=c1ccoc(C)c1[O-]->3 0.110

#5 CS(C)=[O]->[Ru+2] 0.596

#5 Cc1oc[cH]2->[Ru+][O]c1c2=O 0.000

#5 Cc1occc(=O)c1[O-]->[Ru+]1[O]c2c(C)occc2=[O]->1 0.020

#6 Cc1occc(=O)c1[O][Ru+] 0.045

#6 Cc1occc(=O)c1[O-]->[Ru+2] 0.000

#6 Cc1occc2=[O]->[Ru]3([O]c12)[O]c1c(C)oc[cH]->3c1=O 0.010

#7 C[S](C)(=O)->[Ru+2] 0.035

#7 Cc1occc(=[O]->[Ru+2])c1[O-] 0.000

#7 Cc1occc(=[O]->[Ru+]2[O]c3c(C)occc3=[O]->2)c1[O-] 0.000

#8 Cc1occc(=O)c1[O][Ru][O]c1c(C)occc1=O 0.016

#8 Cc1c([O-])c(=O)cc[o]1->[Ru+2] 0.000

#8 Cc1occc2=[O]->[Ru+]([O]c12)<-[o]1ccc(=O)c([O-])c1C 0.000

#9 Cc1occc(=O)c1[O][Ru]1[O]c2c(C)[o]->1ccc2=O 0.006

#9 Cc1oc[cH](->[Ru+2])c(=O)c1[O-] 0.000

#9 Cc1occc2=[O]->[Ru+]([O]c12)<-[cH]1coc(C)c([O-])c1=O 0.000

#10 Cc1occc2=[O]->[Ru+2]<-[O-]c12 0.005

#11 Cc1oc[cH]2->[Ru+][O]c1c2=O 0.001

#12 Cc1occc(=O)c1[O][Ru+]<-[O-]c1c(C)occc1=O 0.001

#13 Cc1occc(=O)c1[O][Ru+]<-[O]=c1ccoc(C)c1[O-] 0.000

#14 Cc1occc(=O)c1[O-]->[Ru+2] 0.000

#15 Cc1occc(=[O]->[Ru+2])c1[O-] 0.000

#16 Cc1c([O-])c(=O)cc[o]1->[Ru+2] 0.000

#17 Cc1occc(=O)c1[O][Ru+]<-[cH]1coc(C)c([O-])c1=O 0.000

#18 Cc1oc[cH](->[Ru+2])c(=O)c1[O-] 0.000

Sequential multi-lig (v2) — 169 candidates

Pred: {"O": 10, "S": 3}