Compare #838 — BiometalDB

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

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 225 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.348

#3 O=S(=O)([O-])OCCc1cn2Cc3cccc[n]3->[Ru+2]<-[n]2n1 0.247

#4 O=S1(=O)OCCc2cn(Cc3ccccn3)n[n]2->[Ru+][O]1 0.082

#5 O=S(=O)([O][Ru+])OCCc1cn(Cc2ccccn2)nn1 0.039

#6 O=S1(=O)OCCc2cn(Cc3cccc[n]3->[Ru+][O]1)nn2 0.024

#7 O=S1(OCCc2cn(Cc3ccccn3)nn2)[O][Ru+]<-[O]=1 0.012

#8 O=S(=O)([O-])OCCc1cn(Cc2ccccn2)n[n]1->[Ru+2] 0.011

#9 O=S(=O)([O-])OCCc1cn(Cc2cccc[n]2->[Ru+2])nn1 0.001

#10 O=S(=O)([O-])OCCc1cn(Cc2ccccn2)[n](->[Ru+2])n1 0.000

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1ccccc1Cn1cc(CCOS(=O)(=O)[O-])nn1 0.000

#12 O=S([O-])(OCCc1cn(Cc2ccccn2)nn1)=[O]->[Ru+2] 0.000

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

#14 O=S(=O)([O-])OCCc1cn(CC2=C[CH]3[Ru+2][CH]3C=N2)nn1 0.000

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

#16 O=S(=O)([O-])OCCc1cn(Cc2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nn1 0.000

#17 O=S(=O)([O-])OCCc1cn(Cc2ncc[cH]3->[Ru+2]<-[cH]23)nn1 0.000

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccnc3Cn3cc(CCOS(=O)(=O)[O-])nn3)<-[cH]12 0.000

#19 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc(Cn4cc(CCOS(=O)(=O)[O-])nn4)c[cH]->23)c1 0.000

#20 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(Cn4cc(CCOS(=O)(=O)[O-])nn4)nc3)<-[cH]12 0.000

#21 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccnc(Cn4cc(CCOS(=O)(=O)[O-])nn4)[cH]->23)c1 0.000

#22 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc(Cn3cc(CCOS(=O)(=O)[O-])nn3)c[cH]->12 0.000

#23 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc(Cn4cc(CCOS(=O)(=O)[O-])nn4)c3)<-[cH]12 0.000

#24 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccnc(Cn3cc(CCOS(=O)(=O)[O-])nn3)[cH]->12 0.000

#25 O=S(=O)([O-])OCCc1cn(Cc2nccc[cH]2->[Ru+2])nn1 0.000

#26 O=S(=O)([O-])OCCc1cn(Cc2cc[cH](->[Ru+2])cn2)nn1 0.000

Sequential multi-lig (v2) — 225 candidates

Pred: {"O": 1, "N": 1}