Compare #31 — BiometalDB

{"N": 2, "P": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 160 candidates

Pred: {"P": 1}

#2 C[N+]12CN3CN(C1)C[P](->[Ru+2])(C3)C2 1.000

#2 CC1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234<-[P]12CN3CN(C[N+](C)(C3)C1)C2 0.450

#3 C[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->62 0.327

#3 C[N+]12CN3C[N]4(->[Ru+2]<-[P](C3)(C4)C1)C2 0.010

#3 CC1=CC=C[CH]2[CH]1[Ru+2]2<-[P]12CN3CN(C[N+](C)(C3)C1)C2 0.340

#4 Cc1ccc[cH]2->[Ru+2]<-[cH]12 0.065

#4 C[N+]12CN3CP(C[N](->[Ru+2])(C3)C1)C2 0.010

#4 CC1=C[CH]2[CH](C=C1)[Ru+2]2<-[P]12CN3CN(C[N+](C)(C3)C1)C2 0.300

#5 Cc1cc[cH]2->[Ru+2]<-[cH]2c1 0.043

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

#5 C[c]12->[Ru+2]3456(<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->62)<-[P]12CN3CN(C[N+](C)(... 0.220

#6 Cc1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.032

#6 Cc1cc[cH]2->[Ru+]3(<-[cH]1[cH]->32)<-[P]12CN3CN(C[N+](C)(C3)C1)C2 0.080

#7 C[N+]12CN3C[N]4(->[Ru+2]<-[P](C3)(C4)C1)C2 0.018

#7 Cc1c[cH]2->[Ru+2]34(<-[cH]1[cH]->3[cH]->42)<-[P]12CN3CN(C[N+](C)(C3)C1)C2 0.040

#8 Cc1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.016

#8 Cc1c[cH]2->[Ru+]3(<-[cH](c1)[cH]->32)<-[P]12CN3CN(C[N+](C)(C3)C1)C2 0.040

#9 Cc1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.010

#9 Cc1ccc[cH]2->[Ru+2](<-[cH]12)<-[P]12CN3CN(C[N+](C)(C3)C1)C2 0.010

#10 C[N+]12CN3CP(C[N](->[Ru+2])(C3)C1)C2 0.008

#10 Cc1cc[cH]2->[Ru+2](<-[cH]2c1)<-[P]12CN3CN(C[N+](C)(C3)C1)C2 0.000

#11 CC1=C[CH]2[Ru+2][CH]2C=C1 0.007

#11 Cc1cccc[cH]1->[Ru+2]<-[P]12CN3CN(C[N+](C)(C3)C1)C2 0.000

#12 CC1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.005

#12 Cc1ccc[cH](->[Ru+2]<-[P]23CN4CN(C[N+](C)(C4)C2)C3)c1 0.000

#13 CC1=CC=C[CH]2[Ru+2][CH]12 0.004

#13 Cc1cc[cH](->[Ru+2]<-[P]23CN4CN(C[N+](C)(C4)C2)C3)cc1 0.000

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

#15 Cc1ccc[cH](->[Ru+2])c1 0.000

#16 Cc1cc[cH](->[Ru+2])cc1 0.000

#17 Cc1cccc[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 160 candidates

Pred: {"P": 2}