Compare #766 — BiometalDB

{"N": 4}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 189 candidates

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

#2 COc1cccc(C2=CC(SC)=[S]->[Os+][O]2)c1 0.791

#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.255

#4 COc1cccc(C(=CC(=S)SC)[O][Os+])c1 0.000

#5 COc1cccc(C([O-])=CC(SC)=[S]->[Os+2])c1 0.000

#6 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000

#7 COc1cccc(C(=CC(=S)SC)[O-]->[Os+2])c1 0.000

#8 COc1cccc(C([O-])=CC(=S)[S](C)->[Os+2])c1 0.000

#9 COc1cc(C([O-])=CC(=S)SC)c[cH]2->[Os+2]<-[cH]12 0.000

#10 COc1cc(C([O-])=CC(=S)SC)[cH]2->[Os+]3<-[cH]1[cH]->32 0.000

#11 COc1cccc(C([O-])=[CH](->[Os+2])C(=S)SC)c1 0.000

#12 COc1cc(C([O-])=CC(=S)SC)cc[cH]1->[Os+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#13 COc1cc(C([O-])=CC(=S)SC)c[cH]2->[Os+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]12 0.000

#14 COc1cccc(C([O-])=CC(=S)SC)[cH]1->[Os+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#15 COc1cc(C([O-])=CC(=S)SC)c[cH](->[Os+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1 0.000

#16 COc1cc[cH](->[Os+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c(C([O-])=CC(=S)SC)c1 0.000

#17 COc1cc(C([O-])=CC(=S)SC)c[cH]2->[Os+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]12 0.000

#18 COc1cc(C([O-])=CC(=S)SC)[cH]2->[Os+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]2c1 0.000

#19 COc1cc(C([O-])=CC(=S)SC)[cH]2->[Os+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2c1 0.000

#20 COc1cc(C([O-])=CC(=S)SC)c[cH](->[Os+2])c1 0.000

#21 COc1cc(C([O-])=CC(=S)SC)cc[cH]1->[Os+2] 0.000

#22 COc1cc[cH](->[Os+2])c(C([O-])=CC(=S)SC)c1 0.000

Sequential multi-lig (v2) — 189 candidates

Pred: {"N": 4}