Compare #24 — BiometalDB

{"N": 3, "P": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 120 candidates

Pred: {"P": 1}

#2 CN1CN2CN(C1)C[P](C)(->[Ru+2])C2 0.954

#2 CN1CN2CN(C1)C[P](C)(->[Ru+2])C2 0.970

#2 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[P]1(C)CN2CN(C... 0.270

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.330

#3 C[N]12->[Ru+2]<-[P]3(C)CN(CN(C1)C3)C2 0.210

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[P]1(C)CN2CN(C)CN(C2)C1 0.010

#4 C[N]12->[Ru+2]<-[P]3(C)CN(CN(C1)C3)C2 0.275

#4 CN1CN2C[N]3(->[Ru+2]<-[P](C)(C2)C3)C1 0.030

#4 Cc1ccc(C(C)C)[cH](->[Ru+2]<-[P]2(C)CN3CN(C)CN(C3)C2)c1 0.000

#5 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.053

#5 CP1C[N]23->[Ru+2]4<-[N](C)(C2)C[N]->4(C1)C3 0.010

#5 Cc1ccc(C(C)C)c[cH]1->[Ru+2]<-[P]1(C)CN2CN(C)CN(C2)C1 0.000

#6 CN1CN2C[N]3(->[Ru+2]<-[P](C)(C2)C3)C1 0.032

#6 CN1CN2CP(C)C[N](->[Ru+2])(C1)C2 0.000

#7 CP1C[N]23->[Ru+2]4<-[N](C)(C2)C[N]->4(C1)C3 0.007

#7 CP1CN2CN(C1)C[N](C)(->[Ru+2])C2 0.000

#8 CN1CN2CP(C)C[N](->[Ru+2])(C1)C2 0.003

#8 CP1CN2C[N]3(C)->[Ru+2]<-[N](C2)(C1)C3 0.000

#9 CP1CN2CN(C1)C[N](C)(->[Ru+2])C2 0.002

#9 CN1C[N]23->[Ru+2]<-[N](C1)(CP(C)C2)C3 0.000

#10 CP1CN2C[N]3(C)->[Ru+2]<-[N](C2)(C1)C3 0.000

#11 CN1C[N]23->[Ru+2]<-[N](C1)(CP(C)C2)C3 0.000

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

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

Sequential multi-lig (v2) — 120 candidates

Pred: {"P": 2}