Compare #694 — BiometalDB

{"S": 2, "O": 2, "N": 1}

Ground Truth

0.667

Single-lig

0.833

Sequential

+0.167

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"O": 2}

#2 CS(C)=[O]->[Ru+2]<-[O]=S(C)C 0.671

#3 O=c1oc2ccccc2cc1-c1cccc[n]1->[Ru+2] 0.069

#4 C[S](C)(=O)->[Ru+2] 0.036

#5 [Ru+2]<-[O]=c1oc2ccccc2cc1-c1ccccn1 0.000

#6 O=c1oc2c(cc1-c1ccccn1)C=C[CH]1[Ru+2][CH]21 0.000

#7 O=c1oc2ccccc2cc1-c1ncc[cH]2->[Ru+2]<-[cH]12 0.000

#8 O=c1oc2ccccc2cc1-c1c[cH]2->[Ru+2]<-[cH]2cn1 0.000

#9 O=c1oc2c(cc[cH]3->[Ru+2]<-[cH]23)cc1-c1ccccn1 0.000

#10 O=c1oc2c(cc1-c1ccccn1)c[cH]1->[Ru+]3<-[cH]2[cH]->31 0.000

#11 O=c1oc2c(cc1-c1ccccn1)[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#12 O=c1oc2ccccc2[cH]2->[Ru+2]3<-[cH]4ccnc(-c12)[cH]->34 0.000

#13 O=c1oc2c3ccc[cH]2->[Ru+2]2<-[cH]4ccnc(-c1c3)[cH]->24 0.000

#14 O=c1oc2c3cc[cH]4->[Ru+2](<-[cH]3c1-c1ccccn1)<-[cH]24 0.000

#15 O=c1oc2ccccc2[cH](->[Ru+2])c1-c1ccccn1 0.000

#16 O=c1oc2ccccc2[cH]2->[Ru+2]3<-[cH]4cnc(-c12)c[cH]->34 0.000

#17 O=c1oc2ccccc2cc1-c1nccc[cH]1->[Ru+2] 0.000

#18 O=c1oc2cc[cH]3->[Ru+2]4<-[cH]5cccnc5-c1cc2[cH]->43 0.000

#19 O=c1oc2c3ccc[cH]2->[Ru+2]2<-[cH]4cnc(-c1c3)c[cH]->24 0.000

#20 O=c1oc2cc[cH]3->[Ru+2]4<-[cH]5ccnc(-c1cc2c3)[cH]->45 0.000

#21 O=c1oc2c[cH]3->[Ru+2]4<-[cH]5ccnc(-c1cc2cc3)[cH]->45 0.000

#22 O=c1oc2ccc[cH]3->[Ru+2]4<-[cH]5cnc(-c1cc23)c[cH]->45 0.000

#23 O=c1oc2cc[cH]3->[Ru+2]4<-[cH]5cnc(-c1cc2c3)c[cH]->45 0.000

#24 O=c1oc2c[cH]3->[Ru+2]4<-[cH]5cnc(-c1cc2cc3)c[cH]->45 0.000

#25 O=c1oc2cc[cH]3->[Ru+2]4<-[cH]5ccc(-c1cc2[cH]->43)nc5 0.000

#26 O=c1oc2c[cH]3->[Ru+2]4<-[cH]5ccc(-c1cc2c[cH]->43)nc5 0.000

#27 O=c1oc2c[cH]3->[Ru+2]4<-[cH]5ccnc(-c1cc2c[cH]->43)c5 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"O": 3, "S": 2, "N": 1}