Compare #425 — BiometalDB

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

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: C:6(eta)

#2 [O-]N=[C]12->[Ru+]345<-[c]6(nc7ncccc7n[c]->361)[C]41C=CC=C[C]125 0.193

#3 [O-]N=C1c2ccccc2-c2c1[n]1->[Ru+2]<-[n]2c2ncccc21 0.000

#4 [O-]N=C1c2ccccc2-c2c1nc1ccc[n]3->[Ru+2]<-[n]2c13 0.000

#5 [O-]N=C1C2=C(c3nc4ncccc4nc31)[CH]1[Ru+2][CH]1C=C2 0.000

#6 [O-]N=C1c2nc3cccnc3nc2-c2cc[cH]3->[Ru+2]<-[cH]3c21 0.000

#7 [O-]N=C1c2cc[cH]3->[Ru+2]<-[cH]3c2-c2nc3ncccc3nc21 0.000

#8 [O-]N=C1c2ccccc2-c2c1nc1c3nc[cH]4->[Ru+2](<-[cH]14)<-[n]23 0.000

#9 [O-]N=C1c2ccccc2-c2nc3ncccc3[n]3->[Ru+2]<-[c]231 0.000

#10 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1c2c(nc3ncccc31)-c1ccccc1C2=N[O-] 0.000

#11 [O-]N=C1c2c[cH]3->[Ru+2]4<-[cH]3cc2-c2nc3ncccc3[n]->4c21 0.000

#12 [O-]N=C1c2nc3cccnc3nc2-c2c[cH]3->[Ru+]4<-[cH](c21)[cH]->43 0.000

#13 [O-]N=C1c2c[cH]3->[Ru+]4<-[cH](c2-c2nc5ncccc5nc21)[cH]->43 0.000

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c3C(=N[O-])c3nc5cccnc5nc3-4)<-[cH]12 0.000

#15 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4c([cH]->23)C(=N[O-])c2nc3cccnc3nc2-4)c1 0.000

#16 [O-]N=C1C2=C(c3nc4ncccc4nc31)[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#17 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c([cH]->12)C(=N[O-])c1nc2cccnc2nc1-3 0.000

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(c3)C(=N[O-])c3nc5cccnc5nc3-4)<-[cH]12 0.000

#19 [O-]N=C1c2ccc[cH]3->[Ru+2]4<-[cH]5cnc6nc(c1nc6[cH]->45)-c23 0.000

#20 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(c3)-c3nc5ncccc5nc3C4=N[O-])<-[cH]12 0.000

#21 [O-]N=C1c2nc3c4ncc[cH]3->[Ru+2]3<-[cH]5ccc(c1[cH]->35)-c2n4 0.000

#22 [O-]N=C1c2cc[cH]3->[Ru+2]4<-[cH]5ccnc6nc(c1nc65)-c2[cH]->43 0.000

#23 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc4nc5c(nc4[cH]->23)C(=N[O-])c2ccccc2-5)c1 0.000

#24 [O-]N=C1c2c[cH]3->[Ru+2]4<-[cH]5cnc6nc(c1nc6[cH]->45)-c2cc3 0.000

#25 [O-]N=C1c2c[cH]3->[Ru+2]4<-[cH]5ccnc6nc(c1nc65)-c2c[cH]->43 0.000

#26 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc3nc4c(nc3[cH]->12)C(=N[O-])c1ccccc1-4 0.000

#27 [O-]N=C1c2ccccc2-c2nc3nc[cH](->[Ru+2])cc3nc21 0.000

#28 [O-]N=C1c2ccccc2-c2nc3ncc[cH](->[Ru+2])c3nc21 0.000

Sequential multi-lig (v2) — 243 candidates

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