Compare #276 — BiometalDB

{"O": 1}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 231 candidates

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

#2 CSC1C=C([O][Ru+]<-[S]=1)c1ccccc1 0.759

#2 CSC1C=C([O][Ru+]<-[S]=1)c1ccccc1 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)... 0.270

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.411

#3 CSC(=S)/C=C(\[O][Ru+])c1ccccc1 0.000

#3 CSC1C=C([O][Ru+]2(<-[S]=1)<-[cH]1c(C)ccc(C(C)C)[cH]->21)c1ccccc1 0.120

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.080

#4 CSC(=S)C=C1[O][Ru+]2[CH]3C=CC=C[C]132 0.000

#4 CSC1C=C([O][Ru+](<-[S]=1)<-[cH]1cc(C(C)C)ccc1C)c1ccccc1 0.010

#5 CSC(=S)/C=C(\[O][Ru+])c1ccccc1 0.002

#5 CSC(=S)C=C([O][Ru+])c1ccccc1 0.000

#5 CSC1C=C([O][Ru+](<-[S]=1)<-[cH]1cc(C)ccc1C(C)C)c1ccccc1 0.010

#6 CSC(=S)C=C1[O][Ru+]2[CH]3C=CC=C[C]132 0.001

#6 CSC(C=C([O-])c1ccccc1)=[S]->[Ru+2] 0.000

#7 CSC(C=C([O-])c1ccccc1)=[S]->[Ru+2] 0.000

#7 CSC(=S)C=C([O-]->[Ru+2])c1ccccc1 0.000

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

#8 CSC(=S)C=C([O-])[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->62 0.000

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

#9 C[S](->[Ru+2])C(=S)C=C([O-])c1ccccc1 0.000

#10 CSC(=S)C=C([O-])[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->62 0.000

#10 CSC(=S)C=C([O-])C1=CC=C[CH]2[Ru+2][CH]12 0.000

#11 C[S](->[Ru+2])C(=S)C=C([O-])c1ccccc1 0.000

#11 CSC(=S)C=C([O-])c1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#12 CSC(=S)C=C([O-])C1=CC=C[CH]2[Ru+2][CH]12 0.000

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

#13 CSC(=S)C=C([O-])c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

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

#14 CSC(=S)C=C([O-])c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

#14 CSC(=S)C=C([O-])c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#15 CSC(=S)[CH](->[Ru+2])=C([O-])c1ccccc1 0.000

#15 CSC(=S)C=C([O-])c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

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

#16 CSC(=S)[CH](->[Ru+2])=C([O-])c1ccccc1 0.000

#17 CSC(=S)C=C([O-])c1cc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)cc1 0.000

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

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

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

#19 CSC(=S)C=C([O-])c1cc[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]2c1 0.000

#19 CSC(=S)C=C([O-])c1cc[cH](->[Ru+2])cc1 0.000

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

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

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

#21 CSC(=S)C=C([O-])c1cccc[cH]1->[Ru+2] 0.000

#22 CSC(=S)C=C([O-])c1cc[cH](->[Ru+2])cc1 0.000

#23 CSC(=S)C=C([O-])c1cc[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2c1 0.000

#24 CSC(=S)C=C([O-])c1cccc[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 231 candidates

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