Compare #454 — BiometalDB

{"N": 3, "P": 1, "O": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 216 candidates

Pred: {"P": 1}

#2 [Ru+2]<-[P]12CN3CN(CN(C3)C1)C2 0.992

#3 FC(F)(F)C1=CC(=[O]->[Ru+][O]1)c1ccc(Cl)cc1 0.727

#4 FC(F)(F)/C1=C/C(=[O]->[Ru+][O]1)c1ccc(Cl)cc1 0.661

#5 O=C(/C=C(\[O][Ru+])C(F)(F)F)c1ccc(Cl)cc1 0.470

#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.031

#7 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.028

#8 [O-]/C(=C\C(=[O]->[Ru+2])c1ccc(Cl)cc1)C(F)(F)F 0.018

#9 C1N2C[N]34->[Ru+2]<-[P](C2)(CN1C3)C4 0.018

#10 [Ru+2]<-[N]12CN3CN(CP(C3)C1)C2 0.015

#11 FC(F)(F)C1=CC(=[O]->[Ru+2]<-[O-]1)c1ccc(Cl)cc1 0.005

#12 C1P2C[N]34->[Ru+2]5<-[N]1(C3)C[N]->5(C2)C4 0.004

#13 [O-]/C(=C\[C]1(c2ccc(Cl)cc2)[O][Ru+2]1)C(F)(F)F 0.001

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

#15 C1N2C[N]34->[Ru+2]<-[N](C2)(CP1C3)C4 0.000

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

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

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

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

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

#21 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

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

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

#24 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

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

Sequential multi-lig (v2) — 216 candidates

Pred: {"P": 3, "O": 2}