Compare #422 — BiometalDB

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

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.300

#3 c1ccc2c(c1)C1=N[O][Ru+]<-[n]3c1c-2nc1ccccc13 0.049

#4 [O-]N=C1C2=C(C=C[CH]3[Ru+2][CH]23)c2nc3ccccc3nc21 0.000

#5 [O-]N=C1c2nc3ccccc3nc2-c2cc[cH]3->[Ru+2]<-[cH]3c21 0.000

#6 [O-]N=C1c2c[cH]3->[Ru+2]4<-[cH]3cc2-c2c1nc1ccccc1[n]->42 0.000

#7 [O-]N=C1c2c[cH]3->[Ru+2]<-[cH]3cc2-c2nc3ccccc3nc21 0.000

#8 [O-]N=C1c2nc3ccccc3nc2-c2c[cH]3->[Ru+]4<-[cH](c21)[cH]->43 0.000

#9 [O-]N=C1c2c[cH]3->[Ru+2]4<-[cH]3cc2-c2nc3ccccc3[n]->4c21 0.000

#10 [O-]N=C1c2ccccc2-c2nc3c(nc21)[CH]1[CH]2[CH]4[CH]3[Ru+2]124 0.000

#11 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4c([cH]->23)C(=N[O-])c2nc3ccccc3nc2-4)c1 0.000

#12 [O-]N=C1c2ccc[cH]3->[Ru+2]4<-[cH]5ccc6nc1c(nc6[cH]->45)-c23 0.000

#13 [O-]N=C1c2nc3c4ccc[cH]3->[Ru+2]3<-[cH]5ccc(c1[cH]->35)-c2n4 0.000

#14 [O-]N=C1c2ccc[cH]3->[Ru+2]4<-[cH]5ccc6nc(c1nc6[cH]->45)-c23 0.000

#15 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c([cH]->12)C(=N[O-])c1nc2ccccc2nc1-3 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4nc5c(nc4[cH]->23)-c2ccccc2C5=N[O-])c1 0.000

#17 [O-]N=C1c2cc[cH]3->[Ru+2]4<-[cH]5cccc6nc(c1nc65)-c2[cH]->43 0.000

#18 [O-]N=C1c2c[cH]3->[Ru+2]4<-[cH]5ccc6nc(c1nc6[cH]->45)-c2cc3 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4nc5c(nc43)-c3ccccc3C5=N[O-])<-[cH]12 0.000

#20 [O-]N=C1c2ccc[cH]3->[Ru+2]4<-[cH]5cc6nc1c(nc6c[cH]->45)-c23 0.000

#21 [O-]N=C1c2ccc[cH](->[Ru+2])c2-c2nc3ccccc3nc21 0.000

#22 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4nc5c(nc4c3)-c3ccccc3C5=N[O-])<-[cH]12 0.000

#23 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3c(c[cH]->12)-c1nc2ccccc2nc1C3=N[O-] 0.000

#24 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4nc5c(nc4c3)C(=N[O-])c3ccccc3-5)<-[cH]12 0.000

#25 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4nc5c(nc4c[cH]->23)-c2ccccc2C5=N[O-])c1 0.000

#26 [O-]N=C1c2cc[cH]3->[Ru+2]4<-[cH]5ccc6nc(c1nc6c5)-c2[cH]->43 0.000

#27 [O-]N=C1c2c[cH]3->[Ru+2]4<-[cH]5ccc6nc1c(nc6c5)-c2c[cH]->43 0.000

#28 [O-]N=C1c2cc[cH](->[Ru+2])cc2-c2nc3ccccc3nc21 0.000

#29 [O-]N=C1c2cc[cH]3->[Ru+2]4<-[cH]5cc6nc1c(nc6c[cH]->45)-c2c3 0.000

#30 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3nc4c(nc3c[cH]->12)-c1ccccc1C4=N[O-] 0.000

Sequential multi-lig (v2) — 261 candidates