Compare #521 — BiometalDB

{"O": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"O": 1}

#2 O=c1c2[O][Ru+]<-[cH]3cccc(Cl)c3-c2oc2ccccc12 0.001

#3 O=c1c2[O][Ru+]<-[cH]3cccc1c3oc2-c1ccccc1Cl 0.000

#4 O=c1c2[O][Ru+]<-[cH]3ccc(Cl)c(-c2oc2ccccc12)c3 0.000

#5 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#6 O=c1c([O-])c(-c2c(Cl)c[cH]3->[Ru+]4<-[cH]2[cH]->43)oc2ccccc12 0.000

#7 O=c1c([O-])c(-c2ccccc2Cl)oc2c1c[cH]1->[Ru+]3<-[cH]2[cH]->31 0.000

#8 O=c1c([O-])c(-c2cc[cH]3->[Ru+2]<-[cH]3c2Cl)oc2ccccc12 0.000

#9 O=c1c([O-])c(-c2c[cH]3->[Ru+2]<-[cH]3cc2Cl)oc2ccccc12 0.000

#10 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c(=O)c([O-])c(-c5ccccc5Cl)oc43)<-[cH]12 0.000

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc(Cl)c3-c3oc4ccccc4c(=O)c3[O-])<-[cH]12 0.000

#12 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(Cl)c(-c4oc5ccccc5c(=O)c4[O-])c3)<-[cH]12 0.000

#13 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4oc(-c5ccccc5Cl)c([O-])c(=O)c43)<-[cH]12 0.000

#14 O=c1c([O-])c2oc3c1C=C[CH]1[CH]3[Ru+2]13[CH]1C=CC2=C(Cl)[CH]13 0.000

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4oc(-c5ccccc5Cl)c([O-])c(=O)c4c3)<-[cH]12 0.000

#16 O=c1c([O-])c2-c3c(Cl)cc[cH]4->[Ru+2](<-[cH]5cccc(o2)c15)<-[cH]34 0.000

#17 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc(Cl)c(-c4oc5ccccc5c(=O)c4[O-])c[cH]->23)c1 0.000

#18 O=c1c([O-])c2-c3c(Cl)cc[cH]4->[Ru+2](<-[cH]5ccc(o2)c1c5)<-[cH]34 0.000

#19 O=c1c([O-])c2-c3c[cH](->[Ru+2]4<-[cH]5ccc1c(o2)[cH]->45)ccc3Cl 0.000

#20 O=c1c([O-])c2-c3cc[cH]4->[Ru+2](<-[cH]5ccc(o2)c1c5)<-[cH]4c3Cl 0.000

#21 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4oc(-c5ccccc5Cl)c([O-])c(=O)c4c[cH]->23)c1 0.000

#22 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc(Cl)c(-c3oc4ccccc4c(=O)c3[O-])[cH]->12 0.000

#23 O=c1c([O-])c2-c3ccc[cH](->[Ru+2]4<-[cH]5ccc1c(o2)[cH]->45)c3Cl 0.000

#24 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc(-c3oc4ccccc4c(=O)c3[O-])c(Cl)[cH]->12 0.000

#25 O=c1c([O-])c(-c2ccccc2Cl)oc2c1ccc[cH]2->[Ru+2] 0.000

#26 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc(Cl)c(-c3oc4ccccc4c(=O)c3[O-])c[cH]->12 0.000

#27 O=c1c([O-])c2-c3c(Cl)cc[cH]4->[Ru+2](<-[cH]5ccc1c(c5)o2)<-[cH]34 0.000

#28 O=c1c([O-])c2-c3cc[cH]4->[Ru+2](<-[cH]5ccc1c(c5)o2)<-[cH]4c3Cl 0.000

#29 O=c1c([O-])c2-c3cc[cH](->[Ru+2]4<-[cH]5ccc1c(o2)[cH]->45)cc3Cl 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"O": 2}