Compare #52 — BiometalDB

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

Ground Truth

0.333

Single-lig

0.353

Sequential

+0.020

Δ Sequential

Single-ligand (v1) — 169 candidates

Pred: {"O": 2}

#2 CCc1occc2=[O]->[Ru+][O]c12 0.980

#2 CCc1occc2=[O]->[Ru]3([O]c12)[O]c1c(CC)occc1=[O]->3 0.870

#3 C[S](C)(=O)->[Ru+2]<-[S](C)(C)=O 0.938

#3 CCc1occc(=O)c1[O][Ru+] 0.100

#3 CCc1occc(=O)c1[O][Ru]1[O]c2c(CC)occc2=[O]->1 0.710

#4 CS(C)=[O]->[Ru+2]<-[O]=S(C)C 0.645

#4 CCc1occc2=[O]->[Ru+2]<-[O-]c12 0.010

#4 CCc1occc2=[O]->[Ru+]3([O]c12)<-[O]=c1ccoc(CC)c1[O-]->3 0.120

#5 CS(C)=[O]->[Ru+2] 0.606

#5 CCc1oc[cH]2->[Ru+][O]c1c2=O 0.000

#5 CCc1occc(=O)c1[O-]->[Ru+]1[O]c2c(CC)occc2=[O]->1 0.020

#6 CCc1occc(=O)c1[O][Ru+] 0.050

#6 CCc1occc(=O)c1[O-]->[Ru+2] 0.000

#6 CCc1occc2=[O]->[Ru]3([O]c12)[O]c1c(CC)oc[cH]->3c1=O 0.010

#7 C[S](C)(=O)->[Ru+2] 0.032

#7 CCc1occc(=[O]->[Ru+2])c1[O-] 0.000

#7 CCc1occc(=[O]->[Ru+]2[O]c3c(CC)occc3=[O]->2)c1[O-] 0.000

#8 CCc1occc(=O)c1[O][Ru][O]c1c(CC)occc1=O 0.022

#8 CCc1c([O-])c(=O)cc[o]1->[Ru+2] 0.000

#8 CCc1occc2=[O]->[Ru+]([O]c12)<-[o]1ccc(=O)c([O-])c1CC 0.000

#9 CCc1occc(=O)c1[O][Ru]1[O]c2c(CC)[o]->1ccc2=O 0.008

#9 CCc1oc[cH](->[Ru+2])c(=O)c1[O-] 0.000

#9 CCc1occc2=[O]->[Ru+]([O]c12)<-[cH]1coc(CC)c([O-])c1=O 0.000

#10 CCc1occc2=[O]->[Ru+2]<-[O-]c12 0.005

#11 CCc1oc[cH]2->[Ru+][O]c1c2=O 0.001

#12 CCc1occc(=O)c1[O][Ru+]<-[O-]c1c(CC)occc1=O 0.001

#13 CCc1occc(=O)c1[O][Ru+]<-[O]=c1ccoc(CC)c1[O-] 0.000

#14 CCc1occc(=O)c1[O-]->[Ru+2] 0.000

#15 CCc1occc(=[O]->[Ru+2])c1[O-] 0.000

#16 CCc1c([O-])c(=O)cc[o]1->[Ru+2] 0.000

#17 CCc1occc(=O)c1[O][Ru+]<-[cH]1coc(CC)c([O-])c1=O 0.000

#18 CCc1oc[cH](->[Ru+2])c(=O)c1[O-] 0.000

Sequential multi-lig (v2) — 169 candidates

Pred: {"O": 14, "S": 3}