Compare #401 — BiometalDB

{"N": 2}

Ground Truth

0.333

Single-lig

0.333

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 207 candidates

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

#2 OC1=[O]->[Ru+2]<-[n]2cc3[nH]c4ccccc4c3cc21 0.981

#3 O=C(O)c1cc2c(c[n]1->[Ru+2])[nH]c1ccccc12 0.012

#4 O=C1[OH]->[Ru+2]<-[n]2cc3[nH]c4ccccc4c3cc21 0.010

#5 O=C(O)[c]12->[Ru+2]<-[n]1cc1[nH]c3ccccc3c1c2 0.003

#6 O=C(O)c1cc2c3c([nH]c2cn1)C=C[CH]1[Ru+2][CH]31 0.001

#7 O=C(O)c1cc2c(cn1)[nH]c1cc[cH]3->[Ru+2]<-[cH]3c12 0.000

#8 O=C(O)c1cc2c3c([nH]c2cn1)[CH]1[CH]2[CH]4[CH]3[Ru+2]124 0.000

#9 O=C(O)c1cc2c(cn1)[nH]c1c2c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#10 O=C(O)c1cc2c3c[n]1->[Ru+2]1<-[cH]4ccc([nH]3)c2[cH]->14 0.000

#11 O=C(O)c1cc2c3c[n]1->[Ru+2]1<-[cH]4ccc2c([nH]3)[cH]->14 0.000

#12 O=C(O)c1cc2c(cn1)[nH]c1c[cH]3->[Ru+2]<-[cH]3cc12 0.000

#13 O=C(O)c1cc2c(cn1)[nH]c1c[cH]3->[Ru+]4<-[cH](c12)[cH]->43 0.000

#14 O=C(O)c1cc2c(cn1)[nH]c1c2[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#15 O=C(O)c1cc2c3c[n]1->[Ru+2]1<-[cH]4cc([nH]3)c2c[cH]->14 0.000

#16 O=C([OH]->[Ru+2])c1cc2c(cn1)[nH]c1ccccc12 0.000

#17 O=C(O)c1ncc2[nH]c3c4cc[cH]5->[Ru+2](<-[cH]1c24)<-[cH]35 0.000

#18 O=C(O)c1ncc2[nH]c3cc[cH]4->[Ru+2]5<-[cH]1c2c3[cH]->54 0.000

#19 O=C(O)c1ncc2[nH]c3c[cH]4->[Ru+2]5<-[cH]1c2c3c[cH]->54 0.000

#20 O=C(O)c1ncc2[nH]c3ccccc3c2[cH]1->[Ru+2] 0.000

#21 O=C(O)c1cc2c(cn1)[nH]c1c2ccc[cH]1->[Ru+2] 0.000

#22 O=C(O)c1cc2c(cn1)[nH]c1ccc[cH](->[Ru+2])c12 0.000

#23 O=C(O)c1cc2c(cn1)[nH]c1c[cH](->[Ru+2])ccc12 0.000

#24 O=C(O)c1cc2c(cn1)[nH]c1cc[cH](->[Ru+2])cc12 0.000

Sequential multi-lig (v2) — 207 candidates