Compare #491 — BiometalDB

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

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 234 candidates

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

#2 CCC1=C2[O][Ru]3<-[n]4cccn4C2([O]3)c2ccccc2C1=O 0.969

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.360

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.139

#5 CCC1=C2[O][Ru][O]C2(n2cccn2)c2ccccc2C1=O 0.094

#6 CCC1=C([O-])C2([O][Ru+]<-[n]3cccn32)c2ccccc2C1=O 0.006

#7 CCC1=C([O-])C([O][Ru+])(n2cccn2)c2ccccc2C1=O 0.001

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

#9 CCC1=C([O-])C([O-])(n2ccc[n]2->[Ru+2])c2ccccc2C1=O 0.000

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

#11 CCC1=C([O-])C([O-])(n2cccn2)c2ccccc2[C]12[O][Ru+2]2 0.000

#12 CCC1=C([O-])C([O-])(n2cccn2)[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->52)[cH]->6[c]->... 0.000

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

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

#15 CCC1=C([O-])C([O-])(n2cccn2)c2c[cH]3->[Ru+2]<-[cH]3cc2C1=O 0.000

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

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

#18 CCC1=C([O-])C2([O-])n3c[cH](->[Ru+2]4<-[cH]5ccc2c([cH]->45)C1=O)cn3 0.000

#19 CCC1=C([O-])C([O-])(n2cccn2)c2cc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3c2C1=... 0.000

#20 CCC1=C([O-])C2([O-])n3c[cH](->[Ru+2]4<-[cH]5ccc(c2[cH]->45)C1=O)cn3 0.000

#21 CCC1=C([O-])C([O-])(n2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)cn2)c2ccccc2C... 0.000

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

#23 CCC1=C([O-])C([O-])(n2cccn2)c2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)ccc2C... 0.000

#24 CCC1=C([O-])C([O-])(n2cccn2)c2c[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3cc2C1=... 0.000

#25 CCC1=C([O-])C([O-])(n2cccn2)c2cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3c2C1=... 0.000

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

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

Sequential multi-lig (v2) — 234 candidates

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