Compare #524 — BiometalDB

{"O": 1}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 207 candidates

Pred: {"O": 1}

#2 CCC1=C([O][Ru+])C(=O)c2ccccc2C1=O 0.107

#3 CCC1=C([O-])C(=O)[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->5[c]->62C1=O)[cH]->73 0.000

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

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

#6 CCC1=C([O-])C(=O)c2ccccc2[C]12[O][Ru+2]2 0.000

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

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

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

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

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

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

#13 CCC1=C([O-])C(=O)c2c[cH]3->[Ru+2]<-[cH]3cc2C1=O 0.000

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

#15 CCC1=C([O-])C(=O)c2ccc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c2C1=O 0.000

#16 CCC1=C([O-])C(=O)c2c(ccc[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)C1=O 0.000

#17 CCC1=C([O-])C(=O)c2c(cc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]23)C1=O 0.000

#18 CCC1=C([O-])C(=O)c2cc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3c2C1=O 0.000

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

#20 CCC1=C([O-])C(=O)c2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)ccc2C1=O 0.000

#21 CCC1=C([O-])C(=O)c2c[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3cc2C1=O 0.000

#22 CCC1=C([O-])C(=O)c2cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3c2C1=O 0.000

#23 CCC1=C([O-])C(=O)c2cc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)cc2C1=O 0.000

#24 CCC1=C([O-])C(=O)c2c[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3cc2C1=O 0.000

Sequential multi-lig (v2) — 207 candidates

Pred: {"O": 4}