Compare #279 — BiometalDB

{"O": 1}

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 186 candidates

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

#2 CSC1C=C([O][Ru+]<-[S]=1)c1ccc(O)cc1 0.745

#2 CSC1C=C([O][Ru+]<-[S]=1)c1ccc(O)cc1 0.740

#2 CSC1C=C([O][Ru+]23456(<-[S]=1)<-[cH]1[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->61C)... 0.260

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.394

#3 CSC(=S)/C=C(\[O][Ru+])c1ccc(O)cc1 0.000

#3 CSC1C=C([O][Ru+]2(<-[S]=1)<-[cH]1c(C)ccc(C(C)C)[cH]->21)c1ccc(O)cc1 0.100

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.074

#4 CSC(=S)C=C([O][Ru+])c1ccc(O)cc1 0.000

#4 CSC1C=C([O][Ru+](<-[S]=1)<-[cH]1cc(C(C)C)ccc1C)c1ccc(O)cc1 0.010

#5 CSC(=S)/C=C(\[O][Ru+])c1ccc(O)cc1 0.002

#5 CSC(C=C([O-])c1ccc(O)cc1)=[S]->[Ru+2] 0.000

#5 CSC1C=C([O][Ru+](<-[S]=1)<-[cH]1cc(C)ccc1C(C)C)c1ccc(O)cc1 0.010

#6 CSC(=S)C=C([O][Ru+])c1ccc(O)cc1 0.000

#6 CSC(=S)C=C([O-]->[Ru+2])c1ccc(O)cc1 0.000

#7 CSC(C=C([O-])c1ccc(O)cc1)=[S]->[Ru+2] 0.000

#7 CSC(=S)C=C([O-])c1ccc([OH]->[Ru+2])cc1 0.000

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

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

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

#9 CSC(=S)C=C([O-])c1ccc(O)[cH]2->[Ru+2]<-[cH]12 0.000

#10 CSC(=S)C=C([O-]->[Ru+2])c1ccc(O)cc1 0.000

#10 CSC(=S)[CH](->[Ru+2])=C([O-])c1ccc(O)cc1 0.000

#11 CSC(=S)C=C([O-])c1ccc([OH]->[Ru+2])cc1 0.000

#11 CSC(=S)C=C([O-])c1ccc(O)c[cH]1->[Ru+2] 0.000

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

#12 CSC(=S)C=C([O-])c1ccc(O)[cH](->[Ru+2])c1 0.000

#13 CSC(=S)C=C([O-])c1ccc(O)[cH]2->[Ru+2]<-[cH]12 0.000

#14 CSC(=S)[CH](->[Ru+2])=C([O-])c1ccc(O)cc1 0.000

#15 CSC(=S)C=C([O-])c1ccc(O)c[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#16 CSC(=S)C=C([O-])c1ccc(O)[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]12 0.000

#17 CSC(=S)C=C([O-])c1ccc(O)[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1 0.000

#18 CSC(=S)C=C([O-])c1ccc(O)[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]12 0.000

#19 CSC(=S)C=C([O-])c1ccc(O)c[cH]1->[Ru+2] 0.000

#20 CSC(=S)C=C([O-])c1ccc(O)[cH](->[Ru+2])c1 0.000

Sequential multi-lig (v2) — 186 candidates

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