Compare #453 — BiometalDB

{"O": 1}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 171 candidates

Pred: {"O": 2}

#2 FC(F)(F)C1=CC(=[O]->[Ru+][O]1)c1ccc(Cl)cc1 0.702

#3 FC(F)(F)/C1=C/C(=[O]->[Ru+][O]1)c1ccc(Cl)cc1 0.639

#4 O=C(/C=C(\[O][Ru+])C(F)(F)F)c1ccc(Cl)cc1 0.506

#5 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.059

#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.036

#7 [O-]/C(=C\C(=[O]->[Ru+2])c1ccc(Cl)cc1)C(F)(F)F 0.022

#8 FC(F)(F)C1=CC(=[O]->[Ru+2]<-[O-]1)c1ccc(Cl)cc1 0.012

#9 [O-]/C(=C\[C]1(c2ccc(Cl)cc2)[O][Ru+2]1)C(F)(F)F 0.002

#10 O=C(/C=C(\[O-]->[Ru+2])C(F)(F)F)c1ccc(Cl)cc1 0.001

#11 O=C(/C=C(\[O-])C(F)(F)F)c1ccc(Cl)[cH]2->[Ru+2]<-[cH]12 0.000

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

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

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(Cl)ccc3C(=O)/C=C(\[O-])C(F)(F)F)<-[cH]12 0.000

#15 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(Cl)ccc(C(=O)/C=C(\[O-])C(F)(F)F)[cH]->23)c1 0.000

#16 O=C(c1ccc(Cl)cc1)/[CH](->[Ru+2])=C(\[O-])C(F)(F)F 0.000

#17 O=C(/C=C(\[O-])C(F)(F)F)c1ccc(Cl)c[cH]1->[Ru+2] 0.000

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(C(=O)/C=C(\[O-])C(F)(F)F)ccc3Cl)<-[cH]12 0.000

#19 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2c(Cl)ccc(C(=O)/C=C(\[O-])C(F)(F)F)[cH]->12 0.000

#20 O=C(/C=C(\[O-])C(F)(F)F)c1ccc(Cl)[cH](->[Ru+2])c1 0.000

Sequential multi-lig (v2) — 171 candidates

Pred: {"O": 1}