Compare #498 — BiometalDB

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

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.348

#3 CC1=C2[O][Ru][O]C2(n2cccn2)c2ccccc2C1=O 0.097

#4 CC1=C([O-])C2([O][Ru+]<-[n]3cccn32)c2ccccc2C1=O 0.007

#5 CC1=C2[O][Ru+]<-[O-]C2(n2cccn2)c2ccccc2C1=O 0.002

#6 CC1=C2[O][Ru+]<-[O]=C1c1ccccc1C2([O-])n1cccn1 0.001

#7 CC1=C2[O][Ru+]<-[n]3cccn3C2([O-])c2ccccc2C1=O 0.001

#8 CC1=C2[O-]->[Ru+2]<-[O]=C1c1ccccc1C2([O-])n1cccn1 0.000

#9 CC1=C([O][Ru+])C([O-])(n2cccn2)c2ccccc2C1=O 0.000

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

#11 CC1=C([O-])C([O-])(n2cccn2)[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->52)[cH]->6[c]->7... 0.000

#12 CC1=C([O-]->[Ru+2])C([O-])(n2cccn2)c2ccccc2C1=O 0.000

#13 CC1=C([O-])C([O-])(n2cccn2)C2=C(C=C[CH]3[Ru+2][CH]23)C1=O 0.000

#14 CC1=C([O-])C([O-])(n2cccn2)c2c[cH]3->[Ru+2]<-[cH]3cc2C1=O 0.000

#15 CC1=C([O-])C([O-])(n2cccn2)c2c[cH]3->[Ru+]4<-[cH](c2C1=O)[cH]->43 0.000

#16 CC1=C([O-])C([O-])(n2cccn2)c2c(cc[cH]3->[Ru+2]<-[cH]23)C1=O 0.000

#17 CC1=C([O-])C([O-])(n2cccn2)c2c([cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)C1=O 0.000

#18 CC1=C([O-])C([O-])(n2cccn2)C2=C(C1=O)[CH]1[CH]3[CH]4[CH]2[Ru+2]134 0.000

#19 CC1=C([O-])C2([O-])n3c[cH](->[Ru+2]4<-[cH]5ccc2c([cH]->45)C1=O)cn3 0.000

#20 CC1=C([O-])C([O-])(n2cccn2)c2cc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)cc2C1... 0.000

#21 CC1=C([O-])C2([O-])n3c[cH](->[Ru+2]4<-[cH]5ccc(c2[cH]->45)C1=O)cn3 0.000

#22 CC1=C([O-])C([O-])(n2cccn2)c2cc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3c2C1=O 0.000

#23 CC1=C([O-])C([O-])(n2cccn2)c2ccc[cH](->[Ru+2])c2C1=O 0.000

#24 CC1=C([O-])C([O-])(n2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)cn2)c2ccccc2C1... 0.000

#25 CC1=C([O-])C2([O-])n3c[cH](->[Ru+2]4<-[cH]5cc(c2c[cH]->45)C1=O)cn3 0.000

#26 CC1=C([O-])C([O-])(n2cccn2)c2c[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3cc2C1=O 0.000

#27 CC1=C([O-])C([O-])(n2cccn2)c2cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3c2C1=O 0.000

#28 CC1=C([O-])C([O-])(n2cccn2)c2c[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3cc2C1=O 0.000

#29 CC1=C([O-])C([O-])(n2cccn2)c2c(ccc[cH]2->[Ru+2])C1=O 0.000

Sequential multi-lig (v2) — 252 candidates

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