Compare #699 — BiometalDB

{"N": 5, "O": 3}

Ground Truth

0.200

Single-lig

0.400

Sequential

+0.200

Δ Sequential

Single-ligand (v1) — 216 candidates

Pred: {"O": 2}

#2 CC(C)=CCC1=C2[O][Rh+2]<-[O]=C2c2ccccc2C1=O 0.289

#3 Cc1[c-](C)[c]2(C)->[Rh+2]3<-[c]1(C)[c]->32C 0.082

#4 CC(C)=CCC1=C2[O][Rh+2]<-[O]=C1c1ccccc1C2=O 0.010

#5 CC(C)=CCC1=C([O-])C2=[O]->[Rh+3]<-[O]=C1c1ccccc12 0.000

#6 CC(C)=CCC1=C([O-])C(=O)c2c[cH]3->[Rh+2]4<-[cH](c2C1=O)[cH]->43 0.000

#7 CC(C)=CCC1=C([O-])C(=O)c2c(c[cH]3->[Rh+2]4<-[cH]2[cH]->43)C1=O 0.000

#8 CC(C)=CCC1=C2[O-]->[Rh+3]<-[O]=C1c1ccccc1C2=O 0.000

#9 CC(C)=CCC1=C([O-])C(=O)c2ccccc2C1=[O]->[Rh+3] 0.000

#10 CC(C)=CCC1=C([O-])C(=[O]->[Rh+3])c2ccccc2C1=O 0.000

#11 CC(C)=CCC1=C([O-])[C]2([O][Rh+3]2)c2ccccc2C1=O 0.000

#12 CC(C)=CCC1=C([O-]->[Rh+3])C(=O)c2ccccc2C1=O 0.000

#13 C[C]1(C)[Rh+3][CH]1CC1=C([O-])C(=O)c2ccccc2C1=O 0.000

#14 CC(C)=[CH](->[Rh+3])CC1=C([O-])C(=O)c2ccccc2C1=O 0.000

#15 CC(C)=CCC1=C([O-])C(=O)c2cc[cH]3->[Rh+3]<-[cH]3c2C1=O 0.000

#16 CC(C)=CCC1=C([O-])C(=O)c2c(cc[cH]3->[Rh+3]<-[cH]23)C1=O 0.000

#17 CC(C)=CCC1=C([O-])C(=O)c2c[cH](->[Rh+3])ccc2C1=O 0.000

#18 CC(C)=CCC1=C([O-])C(=O)c2c[cH]3->[Rh+3]<-[cH]3cc2C1=O 0.000

#19 CC(C)=CCC1=C([O-])C(=O)c2cc[cH](->[Rh+3])cc2C1=O 0.000

#20 CC(C)=CCC1=C([O-])C(=O)c2c(ccc[cH]2->[Rh+3])C1=O 0.000

#21 CC(C)=CCC1=C([O-])C(=O)C2=C(C1=O)[CH]1[Rh+3][CH]1C=C2 0.000

#22 CC(C)=CCC1=C([O-])C(=O)C2=C(C=C[CH]3[Rh+3][CH]23)C1=O 0.000

#23 CC(C)=CCC1=C([O-])C(=O)[c]23->[Rh+3]4567<-[cH]([cH]->4[cH]->5[c]->62C1=O)[cH]->7... 0.000

#24 CC(C)=CCC1=C([O-])C(=O)c2c([cH]3->[Rh+3]45<-[cH]2[cH]->4[cH]->53)C1=O 0.000

#25 CC(C)=CCC1=C([O-])C(=O)C2=C(C1=O)[CH]1[CH]3[CH]4[CH]2[Rh+3]143 0.000

Sequential multi-lig (v2) — 216 candidates

Pred: {"N": 9, "O": 11}