Compare #274 — BiometalDB

{"N": 2}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 90 candidates

Pred: {"N": 2}

#2 OC1CCC([N]2=CC=[N](->[Ru+2]<-2)C2CCC(O)CC2)CC1 0.963

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.350

#2 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]([CH]7[N]... 0.190

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.243

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.110

#3 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](=CC=[N]->... 0.140

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.019

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

#4 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH](C=NC1CCC(O... 0.000

#5 OC1CCC([N]2[CH]3[CH]4[N](C5CCC(O)CC5)[Ru+2]342)CC1 0.001

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

#5 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](=CC=NC1CCC... 0.000

#6 OC1CCC(N=C[CH]2[Ru+2][N]2C2CCC(O)CC2)CC1 0.000

#6 CC(C)[c]12->[Ru+2]3456(<-[OH]C7CCC(N=CC=NC8CCC(O)CC8)CC7)<-[cH]([cH]->31)[c]->4(... 0.000

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

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

#9 OC1CCC(N=CC=[N](->[Ru+2])C2CCC(O)CC2)CC1 0.000

#10 OC1CCC(N=CC=NC2CCC([OH]->[Ru+2])CC2)CC1 0.000

Sequential multi-lig (v2) — 90 candidates