Compare #9 — BiometalDB

{"P": 1, "N": 4}

Ground Truth

0.000

Single-lig

0.444

Sequential

+0.444

Δ Sequential

Single-ligand (v1) — 22 candidates

Pred:

#2 C[P](C)(->[Ru+2])c1ccccc1 1.000

#2 C[N+]12CN3CN(C1)C[P](->[Ru+2]<-[P](C)(C)c1ccccc1)(C3)C2 0.970

#2 C[N+]12CN3CN(C1)C[P](->[Ru+2]14(<-[n]5cccn5[BH-](n5ccc[n]->15)n1ccc[n]->41)<-[P]... 0.990

#3 C[P]1(C)->[Ru+2]<-[cH]2cccc1c2 0.000

#3 C[N+]12CN3C[N]4(->[Ru+2](<-[P](C3)(C4)C1)<-[P](C)(C)c1ccccc1)C2 0.230

#3 C[N+]12CN3CN(C1)C[P](->[Ru+2]1(<-[n]4cccn4[BH-](n4cccn4)n4ccc[n]->14)<-[P](C)(C)... 0.070

#4 C[P]1(C)->[Ru+2]<-[cH]2ccc1cc2 0.000

#4 C[N+]12CP3C[N]4(->[Ru+2](<-[N](C3)(C4)C1)<-[P](C)(C)c1ccccc1)C2 0.000

#4 C[N+]12CN3CN(C1)C[P](->[Ru+2](<-[n]1cccn1[BH-](n1cccn1)n1cccn1)<-[P](C)(C)c1cccc... 0.000

#5 CP(C)c1ccc[cH]2->[Ru+2]<-[cH]12 0.000

#5 C[N+]12CN3CP(C[N](->[Ru+2]<-[P](C)(C)c4ccccc4)(C3)C1)C2 0.000

#5 C[N+]12CN3CN(C1)C[P](->[Ru+2](<-[cH]1cnn([BH-](n4cccn4)n4cccn4)c1)<-[P](C)(C)c1c... 0.000

#6 CP(C)c1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#7 CP(C)c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#8 CP(C)c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

#9 CP(C)c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#10 CP(C)C1=CC=C[CH]2[Ru+2][CH]12 0.000

#11 CP(C)C1=C[CH]2[Ru+2][CH]2C=C1 0.000

#12 CP(C)C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#13 CP(C)c1cc[cH](->[Ru+2])cc1 0.000

#14 CP(C)c1cccc[cH]1->[Ru+2] 0.000

#15 CP(C)c1ccc[cH](->[Ru+2])c1 0.000

Sequential multi-lig (v2) — 22 candidates

Pred: {"P": 5, "N": 3}