Compare #497 — BiometalDB

{"N": 3, "O": 2}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 225 candidates

Pred: {"O": 2, "N": 1}

#2 O=C1C(CN2CCSCC2)=C2[O][Ru]3<-[n]4cccn4C2([O]3)c2ccccc21 0.275

#3 O=C1C(C[N]23->[Ru+2]<-[S](CC2)CC3)=C([O-])C([O-])(n2cccn2)c2ccccc21 0.000

#4 O=C1C(CN2CCSCC2)=C([O-])C([O][Ru+])(n2cccn2)c2ccccc21 0.000

#5 [O-]C1=C(CN2CCSCC2)C2=[O]->[Ru+][O]C1(n1cccn1)c1ccccc12 0.000

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

#7 O=C1C2C[N]3(->[Ru+2]<-[n]4cccn4C([O-])(C=2[O-])c2ccccc21)CCSCC3 0.000

#8 [O-]C1=C(CN2CCSCC2)C(=[O]->[Ru+2])c2ccccc2C1([O-])n1cccn1 0.000

#9 O=C1C(CN2CCSCC2)=C([O-])C([O-])(n2ccc[n]2->[Ru+2])c2ccccc21 0.000

#10 O=C1C(CN2CCSCC2)=C([O-])C([O-]->[Ru+2])(n2cccn2)c2ccccc21 0.000

#11 O=C1C(CN2CCSCC2)=C([O-])C([O-])(n2cccn2)[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->52)... 0.000

#12 O=C1C2=C([CH]3[Ru+2][CH]3C=C2)C([O-])(n2cccn2)C([O-])=C1CN1CCSCC1 0.000

#13 O=C1C(CN2CCSCC2)=C([O-]->[Ru+2])C([O-])(n2cccn2)c2ccccc21 0.000

#14 O=C1C(CN2CCSCC2)=C([O-])C([O-])(n2cccn2)c2cc[cH]3->[Ru+2]<-[cH]3c21 0.000

#15 O=C1C(CN2CCSCC2)=C([O-])C([O-])(n2cccn2)c2c[cH]3->[Ru+2]<-[cH]3cc21 0.000

#16 O=C1C(CN2CCSCC2)=C([O-])C([O-])(n2cccn2)c2c[cH]3->[Ru+]4<-[cH](c21)[cH]->43 0.000

#17 O=C1C(CN2CCSCC2)=C([O-])C([O-])(n2cccn2)c2c1cc[cH]1->[Ru+2]<-[cH]21 0.000

#18 O=C1C(CN2CCSCC2)=C([O-])C([O-])(n2cccn2)c2c1[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->4... 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c3C(=O)C(CN3CCSCC3)=C([O-])C4([O-])n3cccn... 0.000

#20 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4c([cH]->23)C(=O)C(CN2CCSCC2)=C([O-])C4([O-... 0.000

#21 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(c3)C(=O)C(CN3CCSCC3)=C([O-])C4([O-])n3cc... 0.000

#22 O=C1C(CN2CCSCC2)=C([O-])C2([O-])n3c[cH](->[Ru+2]4<-[cH]5ccc1c2[cH]->45)cn3 0.000

#23 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c3C([O-])(n3cccn3)C([O-])=C(CN3CCSCC3)C4=... 0.000

#24 O=C1C(CN2CCSCC2)=C([O-])C2([O-])n3c[cH](->[Ru+2]4<-[cH]5cc1c2c[cH]->45)cn3 0.000

#25 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4c(c[cH]->23)C([O-])(n2cccn2)C([O-])=C(CN2CC... 0.000

#26 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c([cH]->12)C([O-])(n1cccn1)C([O-])=C(CN1C... 0.000

Sequential multi-lig (v2) — 225 candidates

Pred: {"O": 2}