Compare #700 — BiometalDB

{"N": 5, "O": 3}

Ground Truth

0.000

Single-lig

0.400

Sequential

+0.400

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: C:6(eta)

#2 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Rh+]23451678[CH]2[c]->13cccc[c]->63-[c]->71cc... 0.023

#3 [O-]/C(c1ccccc1)=[N](->[Rh+3])\N=C\c1ccc2c(c1)Cc1ccccc1-2 0.000

#4 [O-]/C(=N\[N](->[Rh+3])=C\c1ccc2c(c1)Cc1ccccc1-2)c1ccccc1 0.000

#5 [O-]/C(=N\N=C\c1ccc2c(c1)Cc1c[cH]3->[Rh+2]4<-[cH](c1-2)[cH]->43)c1ccccc1 0.000

#6 [O-]/C(=N\N=C\c1ccc2c(c1)CC1=C2C=C[CH]2[Rh+3][CH]12)c1ccccc1 0.000

#7 [O-]/C(=N\N=C\c1ccc2c([cH]1->[Rh+3])Cc1ccccc1-2)c1ccccc1 0.000

#8 [O-]/C(=N\N=C\c1ccc2c(c1)Cc1c-2ccc[cH]1->[Rh+3])c1ccccc1 0.000

#9 [O-]/C1=N\N=C\c2ccc3c([cH]2->[Rh+3]2<-[cH]4cccc1[cH]->24)Cc1ccccc1-3 0.000

#10 [O-]/C1=N\N=C\c2ccc3c(c2)Cc2ccc[cH](->[Rh+3]4<-[cH]5ccc1c[cH]->45)c2-3 0.000

#11 [O-]/C1=N\N=C\c2ccc3c([cH]2->[Rh+3]2<-[cH]4ccc1c[cH]->24)Cc1ccccc1-3 0.000

#12 [O-]/C1=N\N=C\c2ccc3c(c2)Cc2c-3ccc[cH]2->[Rh+3]2<-[cH]3ccc1c[cH]->23 0.000

#13 [O-]/C1=N\N=C\c2cc3c([cH]4->[Rh+3](<-[cH]5ccccc51)<-[cH]24)-c1ccccc1C3 0.000

#14 [O-]/C(=N\N=C\c1cc2c3[cH]4->[Rh+3](<-[cH]5ccc-3c(c5)C2)<-[cH]14)c1ccccc1 0.000

#15 [O-]/C1=N\N=C\c2ccc3c(c2)Cc2cc[cH](->[Rh+3]4<-[cH]5cccc1[cH]->45)cc2-3 0.000

#16 [O-]/C(=N\N=C\c1ccc2c3[cH]1->[Rh+3]1<-[cH]4ccc(c-2[cH]->14)C3)c1ccccc1 0.000

#17 [O-]/C1=N\N=C\c2ccc3c(c2)Cc2c-3cc[cH]3->[Rh+3](<-[cH]4ccc1cc4)<-[cH]23 0.000

#18 [O-]/C1=N\N=C\c2cc3c([cH](->[Rh+3]4<-[cH]5ccc1c[cH]->45)c2)-c1ccccc1C3 0.000

#19 [O-]/C(=N\N=C\c1cc2c3[cH]4->[Rh+3](<-[cH]5ccc(c-3c5)C2)<-[cH]14)c1ccccc1 0.000

#20 [O-]/C1=N\N=C\c2cc3c(c[cH]2->[Rh+3]2<-[cH]4cccc1[cH]->24)-c1ccccc1C3 0.000

#21 [O-]/C1=N\N=C\c2cc3c(c[cH]2->[Rh+3]2<-[cH]4ccc1c[cH]->24)-c1ccccc1C3 0.000

#22 [O-]/C(=N\N=C\c1cc2c3[cH](->[Rh+3]4<-[cH]5ccc(c-3[cH]->45)C2)c1)c1ccccc1 0.000

#23 [O-]/C(=N\N=C\c1ccc2c(c1)Cc1ccccc1-2)[c]12->[Rh+3]3456<-[cH]([cH]->3[cH]->41)[cH... 0.000

#24 [O-]/C1=N\N=C\c2ccc3c(c2)Cc2c[cH]4->[Rh+3](<-[cH]5ccc1cc5)<-[cH]4cc2-3 0.000

#25 [O-]/C(=N\N=C\c1cc2c3c[cH]1->[Rh+3]1<-[cH]4ccc(c-3[cH]->14)C2)c1ccccc1 0.000

#26 [O-]/C(=N\N=C\c1ccc2c(c1)Cc1c-2[cH]2->[Rh+3]34<-[cH]1[cH]->3[cH]->42)c1ccccc1 0.000

#27 [O-]/C(=N\N=C\c1cc2c3c[cH]1->[Rh+3]1<-[cH]4cc(c-3c[cH]->14)C2)c1ccccc1 0.000

#28 [O-]/C(=N\N=C\c1ccc2c(c1)CC1=C2[CH]2[CH]3[CH]4[CH]1[Rh+3]243)c1ccccc1 0.000

#29 [O-]/C1=N\N=C\c2ccc3c(c2)CC2=C3C=C[CH]3[CH]2[Rh+3]32[CH]3C=CC=C1[CH]32 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 9, "O": 11}