Compare #505 — BiometalDB

{"O": 1}

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"O": 2}

#2 CC1=C2[O][Ru+]<-[O]=C2c2ccccc2C1=O 0.835

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.333

#4 CC1=C2[O][Ru+]<-[O]=C1c1ccccc1C2=O 0.183

#5 CC1=C([O][Ru+])C(=O)c2ccccc2C1=O 0.131

#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099

#7 CC1=C2[O-]->[Ru+2]<-[O]=C1c1ccccc1C2=O 0.002

#8 CC1=C([O-])C(=O)[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->52)[cH]->6[c]->73C1=O 0.000

#9 CC1=C([O-])C(=O)c2cc[cH]3->[Ru+2]<-[cH]3c2C1=O 0.000

#10 CC1=C([O-])C(=O)c2c(cc[cH]3->[Ru+2]<-[cH]23)C1=O 0.000

#11 CC1=C([O-])C(=O)c2c([cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)C1=O 0.000

#12 CC1=C([O-])C(=O)c2c[cH]3->[Ru+]4<-[cH](c2C1=O)[cH]->43 0.000

#13 CC1=C([O-])C(=O)c2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)C1=O 0.000

#14 CC1=C([O-])C(=O)C2=C(C=C[CH]3[Ru+2][CH]23)C1=O 0.000

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

#16 CC1=C([O-])C(=O)c2c[cH]3->[Ru+2]<-[cH]3cc2C1=O 0.000

#17 CC1=C([O-])C(=O)c2ccc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c2C1=O 0.000

#18 CC1=C([O-])C(=O)c2c(ccc[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)C1=O 0.000

#19 CC1=C([O-])C(=O)c2cc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3c2C1=O 0.000

#20 CC1=C([O-])C(=O)c2ccc[cH](->[Ru+2])c2C1=O 0.000

#21 CC1=C([O-])C(=O)c2c(ccc[cH]2->[Ru+2])C1=O 0.000

#22 CC1=C([O-])C(=O)c2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)ccc2C1=O 0.000

#23 CC1=C([O-])C(=O)c2c[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3cc2C1=O 0.000

#24 CC1=C([O-])C(=O)c2c(cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]23)C1=O 0.000

#25 CC1=C([O-])C(=O)c2cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3c2C1=O 0.000

#26 CC1=C([O-])C(=O)c2c[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3cc2C1=O 0.000

#27 CC1=C([O-])C(=O)c2c[cH](->[Ru+2])ccc2C1=O 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"O": 4}