Compare #501 — BiometalDB

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

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 198 candidates

Pred: {"O": 2}

#2 CC1=C2[O][Ru][O]C2(n2cc(N)cn2)c2ccccc2C1=O 0.274

#3 CC1=C2[O][Ru+]<-[O-]C2(n2cc(N)cn2)c2ccccc2C1=O 0.002

#4 CC1=C([O-])C([O-])(n2cc([NH2]->[Ru+2])cn2)c2ccccc2C1=O 0.000

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

#6 CC1=C([O-])C([O-])(n2cc(N)cn2)[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->52)[cH]->6[c]... 0.000

#7 CC1=C([O-]->[Ru+2])C([O-])(n2cc(N)cn2)c2ccccc2C1=O 0.000

#8 CC1=C([O-])C([O-])(n2cc(N)cn2)C2=C(C1=O)[CH]1[Ru+2][CH]1C=C2 0.000

#9 CC1=C([O-])C([O-])(n2cc(N)cn2)c2cc[cH]3->[Ru+2]<-[cH]3c2C1=O 0.000

#10 CC1=C([O-])C([O-])(n2cc(N)cn2)c2c(cc[cH]3->[Ru+2]<-[cH]23)C1=O 0.000

#11 CC1=C([O-])C([O-])(n2cc(N)cn2)c2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)C1=O 0.000

#12 CC1=C([O-])C([O-])(n2cc(N)cn2)c2c([cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)C1=O 0.000

#13 CC1=C([O-])C([O-])(n2cc(N)cn2)C2=C(C1=O)[CH]1[CH]3[CH]4[CH]2[Ru+2]134 0.000

#14 CC1=C([O-])C([O-])(n2cc(N)cn2)c2ccc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c... 0.000

#15 CC1=C([O-])C([O-])(n2cc(N)cn2)c2cc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)cc... 0.000

#16 CC1=C([O-])C([O-])(n2cc(N)cn2)c2cc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3c2C... 0.000

#17 CC1=C([O-])C([O-])(n2cc(N)cn2)c2c(cc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]23... 0.000

#18 CC1=C([O-])C([O-])(n2cc(N)cn2)c2c(ccc[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23... 0.000

#19 CC1=C([O-])C([O-])(n2cc(N)cn2)c2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)ccc... 0.000

#20 CC1=C([O-])C([O-])(n2cc(N)cn2)c2cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3c2C... 0.000

#21 CC1=C([O-])C([O-])(n2cc(N)cn2)c2c(cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]23... 0.000

#22 CC1=C([O-])C([O-])(n2cc(N)cn2)c2c[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3cc2C... 0.000

#23 CC1=C([O-])C([O-])(n2cc(N)cn2)c2c(ccc[cH]2->[Ru+2])C1=O 0.000

Sequential multi-lig (v2) — 198 candidates

Pred: {"O": 4}