Compare #493 — BiometalDB

{"O": 2, "N": 2}

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 225 candidates

Pred: {"O": 2}

#2 CC(C)=CCC1=C2[O-]->[Ru+][O]C2(n2cccn2)c2ccccc2C1=O 0.003

#3 CC(C)=CCC1=C2[O][Ru+]<-[O-]C2(n2cccn2)c2ccccc2C1=O 0.000

#4 CC(C)=CCC1=C2[O][Ru+]<-[n]3cccn3C2([O-])c2ccccc2C1=O 0.000

#5 CC(C)=CCC1=C([O-])C2([O][Ru+]<-[O]=C1c1ccccc12)n1cccn1 0.000

#6 C[C]1(C)[Ru+2][CH]1CC1=C([O-])C([O-])(n2cccn2)c2ccccc2C1=O 0.000

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

#8 CC(C)=CCC1=C([O][Ru+])C([O-])(n2cccn2)c2ccccc2C1=O 0.000

#9 CC(C)=CCC1=C([O-])C([O-])(n2cccn2)c2ccccc2C1=[O]->[Ru+2] 0.000

#10 CC(C)=CCC1=C([O-])C([O-])(n2cccn2)[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->52)[cH]->... 0.000

#11 CC(C)=CCC1=C([O-])C([O-])(n2cccn2)C2=C(C=C[CH]3[Ru+2][CH]23)C1=O 0.000

#12 CC(C)=CCC1=C([O-])C([O-])(n2cccn2)c2cc[cH]3->[Ru+2]<-[cH]3c2C1=O 0.000

#13 CC(C)=CCC1=C([O-])C([O-])(n2cccn2)c2c[cH]3->[Ru+]4<-[cH](c2C1=O)[cH]->43 0.000

#14 CC(C)=CCC1=C([O-])C([O-])(n2cccn2)c2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)C1=O 0.000

#15 CC(C)=CCC1=C([O-])C([O-])(n2cccn2)c2c([cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)C1=O 0.000

#16 CC(C)=CCC1=C([O-])C([O-])(n2cccn2)c2ccc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->... 0.000

#17 CC(C)=CCC1=C([O-])C([O-])(n2cccn2)c2cc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->3... 0.000

#18 CC(C)=CCC1=C([O-])C([O-])(n2cccn2)c2cc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]... 0.000

#19 CC(C)=CCC1=C([O-])C([O-])(n2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)cn2)c2c... 0.000

#20 CC(C)=CCC1=C([O-])C2([O-])n3c[cH](->[Ru+2]4<-[cH]5cc(c2c[cH]->45)C1=O)cn3 0.000

#21 CC(C)=CCC1=C([O-])C([O-])(n2cccn2)c2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34... 0.000

#22 CC(C)=CCC1=C([O-])C([O-])(n2c[cH](->[Ru+2])cn2)c2ccccc2C1=O 0.000

#23 CC(C)=CCC1=C([O-])C([O-])(n2cccn2)c2c[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3... 0.000

#24 CC(C)=CCC1=C([O-])C([O-])(n2cccn2)c2c[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3... 0.000

#25 CC(C)=CCC1=C([O-])C([O-])(n2cccn2)c2c[cH](->[Ru+2])ccc2C1=O 0.000

#26 CC(C)=CCC1=C([O-])C([O-])(n2cccn2)c2c(ccc[cH]2->[Ru+2])C1=O 0.000

Sequential multi-lig (v2) — 225 candidates

Pred: {"O": 4, "N": 2}