Compare #423 — BiometalDB

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

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"N": 2}

#2 [O-][N]1->[Ru+2]<-[n]2c3c(nc4ccccc42)-c2ccccc2C=13 0.812

#3 c1ccc2c(c1)C1=N[O][Ru+]<-[n]3c1c-2nc1ccccc13 0.040

#4 [Ru+][O]N=C1c2ccccc2-c2nc3ccccc3nc21 0.011

#5 [O-]N=C1c2ccccc2-c2c1nc1ccccc1[n]2->[Ru+2] 0.000

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

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

#8 [O-]N=C1c2ccccc2-c2nc3c4cc[cH]5->[Ru+2](<-[cH]35)<-[n]4c21 0.000

#9 [O-]N=C1c2ccccc2-c2nc3c(c[cH]4->[Ru+]5<-[cH]3[cH]->54)nc21 0.000

#10 [O-]N=C1c2ccccc2-c2nc3c[cH]4->[Ru+]5<-[cH](c3nc21)[cH]->54 0.000

#11 [O-]N=C1c2ccccc2-c2nc3c(nc21)[cH]1->[Ru+2]24<-[cH]3[cH]->2[cH]->41 0.000

#12 [O-]N=C1c2nc3cc[cH]4->[Ru+2]5<-[cH]6cccc(c61)-c2nc3[cH]->54 0.000

#13 [O-]N=C1C2=C(c3nc4ccccc4nc31)[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

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

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

#16 [O-]N=C1c2ccc[cH]3->[Ru+2]4<-[cH]5ccc6nc(c1nc6[cH]->45)-c23 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 [O-]N=C1c2nc3cc[cH]4->[Ru+2]5<-[cH]6ccc(c1[cH]->56)-c2nc3c4 0.000

#20 [O-]N=C1c2nc3c[cH]4->[Ru+2]5<-[cH]6ccc(c1[cH]->56)-c2nc3cc4 0.000

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

#22 [O-]N=C1C2=C3c4nc5c(nc41)C=C[CH]1[CH]5[Ru+2]14[CH](C=C2)[CH]34 0.000

#23 [O-]N=C1c2cc[cH]3->[Ru+2]4<-[cH]5ccc6nc1c(nc6c5)-c2[cH]->43 0.000

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

#25 [O-]N=C1c2c[cH](->[Ru+2])ccc2-c2nc3ccccc3nc21 0.000

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

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

Sequential multi-lig (v2) — 234 candidates

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