Compare #287 — BiometalDB

{"O": 1}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 222 candidates

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

#2 CCSC1C=C([O][Ru+]<-[S]=1)c1ccccc1OC 0.609

#2 CCSC1C=C([O][Ru+]<-[S]=1)c1ccccc1OC 0.630

#2 CCSC1C=C([O][Ru+]23456(<-[S]=1)<-[cH]1[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->61C... 0.230

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.433

#3 CCSC(=S)/C=C(\[O][Ru+])c1ccccc1OC 0.000

#3 CCSC1C=C([O][Ru+]2(<-[S]=1)<-[cH]1c(C)ccc(C(C)C)[cH]->21)c1ccccc1OC 0.040

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.087

#4 CCSC(=S)C=C([O][Ru+])c1ccccc1OC 0.000

#4 CCSC1C=C([O][Ru+](<-[S]=1)<-[cH]1cc(C)ccc1C(C)C)c1ccccc1OC 0.000

#5 CCSC(=S)C=C([O][Ru+])c1ccccc1OC 0.000

#5 CCSC(C=C([O-])c1ccccc1OC)=[S]->[Ru+2] 0.000

#5 CCSC1C=C([O][Ru+](<-[S]=1)<-[cH]1cc(C(C)C)ccc1C)c1ccccc1OC 0.000

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

#6 CCSC(=S)C=C([O-]->[Ru+2])c1ccccc1OC 0.000

#7 CCSC(C=C([O-])c1ccccc1OC)=[S]->[Ru+2] 0.000

#7 CCSC(=S)C=C([O-])C1=C(OC)C=C[CH]2[Ru+2][CH]12 0.000

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

#8 CC[S](->[Ru+2])C(=S)C=C([O-])c1ccccc1OC 0.000

#9 CCSC(=S)C=C([O-])c1cc[cH]2->[Ru+2]<-[cH]2c1OC 0.000

#9 CCSC(=S)C=C([O-])C1=C(OC)[CH]2[Ru+2][CH]2C=C1 0.000

#10 CCSC(=S)C=C([O-])c1c(OC)cc[cH]2->[Ru+2]<-[cH]12 0.000

#10 CCSC(=S)C=C([O-])c1cc[cH]2->[Ru+2]<-[cH]2c1OC 0.000

#11 CCSC(=S)C=C([O-])c1c(OC)c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#11 CCSC(=S)C=C([O-])c1c(OC)cc[cH]2->[Ru+2]<-[cH]12 0.000

#12 CCSC(=S)C=C([O-])c1c[cH]2->[Ru+]3<-[cH](c1OC)[cH]->32 0.000

#12 CCSC(=S)C=C([O-])c1c[cH]2->[Ru+2]<-[cH]2cc1OC 0.000

#13 CCSC(=S)C=C([O-])c1c(OC)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#13 CCSC(=S)C=C([O-])c1c(OC)c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#14 CCSC(=S)C=C([O-])C1=C(OC)[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#14 CCSC(=S)[CH](->[Ru+2])=C([O-])c1ccccc1OC 0.000

#15 CCSC(=S)C=C([O-])c1cc[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]2c1OC 0.000

#15 CCSC(=S)C=C([O-])c1c[cH]2->[Ru+]3<-[cH](c1OC)[cH]->32 0.000

#16 CCSC(=S)C=C([O-])c1ccc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1OC 0.000

#16 CCSC(=S)C=C([O-])c1c(OC)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#17 CCSC(=S)C=C([O-])c1c(OC)cc[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]12 0.000

#17 CCSC(=S)C=C([O-])C1=C(OC)[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#18 CCSC(=S)C=C([O-])c1cc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)cc1OC 0.000

#18 CCSC(=S)C=C([O-])c1c(OC)ccc[cH]1->[Ru+2] 0.000

#19 CCSC(=S)C=C([O-])c1cc[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2c1OC 0.000

#19 CCSC(=S)C=C([O-])c1ccc[cH](->[Ru+2])c1OC 0.000

#20 CCSC(=S)C=C([O-])c1c[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)ccc1OC 0.000

#20 CCSC(=S)C=C([O-])c1cc[cH](->[Ru+2])cc1OC 0.000

#21 CCSC(=S)C=C([O-])c1c[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]2cc1OC 0.000

#21 CCSC(=S)C=C([O-])c1c[cH](->[Ru+2])ccc1OC 0.000

#22 CCSC(=S)C=C([O-])c1c[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2cc1OC 0.000

#23 CCSC(=S)C=C([O-])c1c[cH](->[Ru+2])ccc1OC 0.000

Sequential multi-lig (v2) — 222 candidates

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