Compare #644 — BiometalDB

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

Ground Truth

0.000

Single-lig

0.312

Sequential

+0.312

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"P": 1}

#2 [Ru+2]<-[P]12CN3CN(CN(C3)C1)C2 0.925

#3 Oc1ccc(/C=C/C2=CC(/C=C/c3ccc(O)cc3)=[O]->[Ru+][O]2)cc1 0.856

#4 C1C[S]2->[Ru+2]3<-[S]1CC[S]->3CC2 0.272

#5 O=C(/C=C(/C=C/c1ccc(O)cc1)[O][Ru+])/C=C/c1ccc(O)cc1 0.157

#6 O=C(C=C(/C=C/c1ccc(O)cc1)[O][Ru+])/C=C/c1ccc(O)cc1 0.037

#7 C1C[S]2->[Ru+2]<-[S](CCS1)CC2 0.034

#8 [Ru+2]<-[S]1CCSCCSCC1 0.012

#9 [Ru+2]<-[N]12CN3CN(CP(C3)C1)C2 0.007

#10 C1N2C[N]34->[Ru+2]<-[P](C2)(CN1C3)C4 0.006

#11 C1P2C[N]34->[Ru+2]5<-[N]1(C3)C[N]->5(C2)C4 0.002

#12 Oc1ccc(/C=C/C2=CC(/C=C/c3ccc(O)cc3)=[O]->[Ru+2]<-[O-]2)cc1 0.000

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

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

#15 O=C(C=C([O-])[CH]1[Ru+2][CH]1c1ccc(O)cc1)/C=C/c1ccc(O)cc1 0.000

#16 [O-]C(=CC(/C=C/c1ccc(O)cc1)=[O]->[Ru+2])/C=C/c1ccc(O)cc1 0.000

#17 O=C(C=C([O-])/C=C/c1ccc([OH]->[Ru+2])cc1)/C=C/c1ccc(O)cc1 0.000

#18 O=C(C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc([OH]->[Ru+2])cc1 0.000

#19 O=C1C=C([O-])/C=C/c2ccc([OH]->[Ru+2]<-[OH]c3ccc(/C=C/1)cc3)cc2 0.000

#20 O=C(C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)[cH]2->[Ru+2]<-[cH]12 0.000

#21 O=C(C=C([O-])/C=C/c1ccc(O)[cH]2->[Ru+2]<-[cH]12)/C=C/c1ccc(O)cc1 0.000

#22 O=C(/C=C/c1ccc(O)cc1)[CH](->[Ru+2])=C([O-])/C=C/c1ccc(O)cc1 0.000

#23 O=C1C=C([O-])/C=C/c2ccc(O)c[cH]2->[Ru+2]2<-[cH]3c(O)ccc(/C=C/1)[cH]->23 0.000

#24 O=C1C=C([O-])/C=C/c2ccc(O)[cH]3->[Ru+2](<-[cH]4cc(O)ccc4/C=C/1)<-[cH]23 0.000

#25 O=C1C=C([O-])/C=C/c2ccc(O)[cH](->[Ru+2]3<-[cH]4c(O)ccc(/C=C/1)[cH]->34)c2 0.000

#26 O=C(C=C([O-])/[CH](->[Ru+2])=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1 0.000

#27 O=C1C=C([O-])/C=C/c2ccc(O)[cH]3->[Ru+2](<-[cH]4cc(/C=C/1)ccc4O)<-[cH]23 0.000

#28 O=C(C=C([O-])/C=C/c1ccc(O)c[cH]1->[Ru+2])/C=C/c1ccc(O)cc1 0.000

#29 O=C(C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)c[cH]1->[Ru+2] 0.000

#30 O=C(C=C([O-])/C=C/c1ccc(O)[cH](->[Ru+2])c1)/C=C/c1ccc(O)cc1 0.000

#31 O=C(C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)[cH](->[Ru+2])c1 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"S": 9, "P": 2, "O": 2}