Compare #159 — BiometalDB

{"N": 2}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 170 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.316

#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]34567(<-[c-]8n(C9=[N]->3C3C=CC=CC3S9)cc[n+]8C)<-[cH]([cH]->41)... 0.010

#3 C[n+]1ccn2C3=[N](->[Ru+2]<-[c-]21)C1C=CC=CC1S3 0.223

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

#3 CC(C)[c]12->[Ru+2]34567(<-[c-]8n(C9=NC%10C=CC=CC%10[S]->39)cc[n+]8C)<-[cH]([cH]-... 0.000

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.073

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

#4 CC(C)[c]12->[Ru+2]3456(<-[c-]7n(C8=NC9C=CC=CC9S8)cc[n+]7C)<-[cH]([cH]->31)[c]->4... 0.000

#5 C[n+]1ccn(C2=NC3C=CC=CC3S2)[c-]1->[Ru+2] 0.002

#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]1=C([n+]2[c... 0.000

#6 C[n+]1ccn2C3=NC4C=CC=CC4[S]3->[Ru+2]<-[c-]21 0.002

#6 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[S]1C([n+]2[c-... 0.000

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

#7 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C2N=C([n... 0.000

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

#8 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC2SC([n... 0.000

#9 Cn1[c-][n+](C2=[N](->[Ru+2])C3C=CC=CC3S2)cc1 0.000

#9 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC2N=C([... 0.000

#10 Cn1[c-][n+](C2=NC3C(S2)[CH]2[CH]4[CH]5[CH]3[Ru+2]254)cc1 0.000

#10 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[C]1=CC2N=C([n+... 0.000

#11 Cn1[c-][n+](C2=NC3C(C=C[CH]4[Ru+2][CH]43)S2)cc1 0.000

#11 CC(C)[c]12->[Ru+2]3456(<-[CH]7=CC=CC8N=C([n+]9[c-]n(C)cc9)SC87)<-[cH]([cH]->31)[... 0.000

#12 Cn1[c-][n+](C2=NC3C=CC=CC3[S]2->[Ru+2])cc1 0.000

#12 CC(C)[c]12->[Ru+2]3456(<-[CH]7=CC=CC8SC([n+]9[c-]n(C)cc9)=NC87)<-[cH]([cH]->31)[... 0.000

#13 Cn1[c-][n+](C2=NC3C=C[CH]4[Ru+2][CH]4C3S2)cc1 0.000

#13 CC(C)[c]12->[Ru+2]3456(<-[CH]7=CC8N=C([n+]9[c-]n(C)cc9)SC8C=C7)<-[cH]([cH]->31)[... 0.000

#14 Cn1[c-][n+](C2=NC3C=[C]4[Ru+2][C]4=CC3S2)cc1 0.000

#14 CC(C)[c]12->[Ru+2]3456(<-[CH]7=CC8SC([n+]9[c-]n(C)cc9)=NC8C=C7)<-[cH]([cH]->31)[... 0.000

#15 Cn1[c-][n+](C2=NC3C(C=CC=[CH]3->[Ru+2])S2)cc1 0.000

#16 Cn1[c-][n+](C2=NC3C=CC=[CH](->[Ru+2])C3S2)cc1 0.000

#17 Cn1[c-][n+](C2=NC3C=[CH](->[Ru+2])C=CC3S2)cc1 0.000

#18 Cn1[c-][n+](C2=NC3C=C[CH](->[Ru+2])=CC3S2)cc1 0.000

Sequential multi-lig (v2) — 170 candidates

Pred: {"N": 1}