Compare #290 — BiometalDB

{"O": 1}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 240 candidates

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

#2 CCOc1ccccc1C1=CC(SC)=[S]->[Ru+][O]1 0.603

#2 CCOc1ccccc1C1=CC(SC)=[S]->[Ru+][O]1 0.620

#2 CCOc1ccccc1C1=CC(SC)=[S]->[Ru+]23456([O]1)<-[cH]1[cH]->2[c]->3(C(C)C)[cH]->4[cH]... 0.230

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.072

#3 CCOc1ccccc1/C(=C/C(=S)SC)[O][Ru+] 0.000

#3 CCOc1ccccc1C1=CC(SC)=[S]->[Ru+]2([O]1)<-[cH]1c(C)ccc(C(C)C)[cH]->21 0.030

#4 CCOc1ccccc1/C(=C/C(=S)SC)[O][Ru+] 0.002

#4 CCOc1ccccc1C(=CC(=S)SC)[O][Ru+] 0.000

#4 CCOc1ccccc1C1=CC(SC)=[S]->[Ru+]([O]1)<-[cH]1cc(C)ccc1C(C)C 0.000

#5 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#5 CCOc1ccccc1C([O-])=CC(SC)=[S]->[Ru+2] 0.000

#5 CCOc1ccccc1C1=CC(SC)=[S]->[Ru+]([O]1)<-[cH]1cc(C(C)C)ccc1C 0.000

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

#6 CCOc1ccccc1C(=CC(=S)SC)[O-]->[Ru+2] 0.000

#7 CCOc1ccccc1C([O-])=CC(=S)[S](C)->[Ru+2] 0.000

#7 CCOC1=C(C([O-])=CC(=S)SC)[CH]2[Ru+2][CH]2C=C1 0.000

#8 CCOc1c(C([O-])=CC(=S)SC)cc[cH]2->[Ru+2]<-[cH]12 0.000

#8 CCOC1=C(C([O-])=CC(=S)SC)C=C[CH]2[Ru+2][CH]12 0.000

#9 CCOc1cc[cH]2->[Ru+2]<-[cH]2c1C([O-])=CC(=S)SC 0.000

#9 CCOc1ccccc1C([O-])=CC(=S)[S](C)->[Ru+2] 0.000

#10 CCOc1c[cH]2->[Ru+]3<-[cH](c1C([O-])=CC(=S)SC)[cH]->32 0.000

#10 CCOc1c(C([O-])=CC(=S)SC)cc[cH]2->[Ru+2]<-[cH]12 0.000

#11 CCOc1c[cH]2->[Ru+2]<-[cH]2cc1C([O-])=CC(=S)SC 0.000

#11 CCOc1cc[cH]2->[Ru+2]<-[cH]2c1C([O-])=CC(=S)SC 0.000

#12 CCOc1c(C([O-])=CC(=S)SC)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#12 CCOc1c[cH]2->[Ru+2]<-[cH]2cc1C([O-])=CC(=S)SC 0.000

#13 CCOc1ccccc1C([O-])=[CH](->[Ru+2])C(=S)SC 0.000

#13 CCOc1c[cH]2->[Ru+]3<-[cH](c1C([O-])=CC(=S)SC)[cH]->32 0.000

#14 CCOc1ccc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1C([O-])=CC(=S)SC 0.000

#14 CCOc1c(C([O-])=CC(=S)SC)c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#15 CCOc1c(C([O-])=CC(=S)SC)cc[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]12 0.000

#15 CCOc1c(C([O-])=CC(=S)SC)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#16 CCOc1cc[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]2c1C([O-])=CC(=S)SC 0.000

#16 CCOc1ccccc1C([O-])=[CH](->[Ru+2])C(=S)SC 0.000

#17 CCOc1c(C([O-])=CC(=S)SC)cc[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]12 0.000

#17 CCOC1=C(C([O-])=CC(=S)SC)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

#18 CCOc1c[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)ccc1C([O-])=CC(=S)SC 0.000

#18 CCOc1ccc[cH](->[Ru+2])c1C([O-])=CC(=S)SC 0.000

#19 CCOc1cc[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2c1C([O-])=CC(=S)SC 0.000

#19 CCOc1c(C([O-])=CC(=S)SC)ccc[cH]1->[Ru+2] 0.000

#20 CCOc1c[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]2cc1C([O-])=CC(=S)SC 0.000

#20 CCOc1c[cH](->[Ru+2])ccc1C([O-])=CC(=S)SC 0.000

#21 CCOc1cc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)cc1C([O-])=CC(=S)SC 0.000

#21 CCOc1cc[cH](->[Ru+2])cc1C([O-])=CC(=S)SC 0.000

#22 CCOc1ccc[cH](->[Ru+2])c1C([O-])=CC(=S)SC 0.000

#23 CCOc1c(C([O-])=CC(=S)SC)ccc[cH]1->[Ru+2] 0.000

#24 CCOc1c[cH](->[Ru+2])ccc1C([O-])=CC(=S)SC 0.000

#25 CCOc1cc[cH](->[Ru+2])cc1C([O-])=CC(=S)SC 0.000

Sequential multi-lig (v2) — 240 candidates

Pred: {"S": 2, "O": 2}