Compare #291 — BiometalDB

{"O": 1}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 234 candidates

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

#2 CCCCOc1cccc(C2=CC(SC)=[S]->[Ru+][O]2)c1 0.720

#2 CCCCOc1cccc(C2=CC(SC)=[S]->[Ru+][O]2)c1 0.700

#2 CCCCOc1cccc(C2=CC(SC)=[S]->[Ru+]34567([O]2)<-[cH]2[cH]->3[c]->4(C(C)C)[cH]->5[cH... 0.300

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.426

#3 CCCCOc1cccc(/C(=C/C(=S)SC)[O][Ru+])c1 0.000

#3 CCCCOc1cccc(C2=CC(SC)=[S]->[Ru+]3([O]2)<-[cH]2c(C)ccc(C(C)C)[cH]->32)c1 0.110

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.075

#4 CCCCOc1cccc(C(=CC(=S)SC)[O][Ru+])c1 0.000

#4 CCCCOc1cccc(C2=CC(SC)=[S]->[Ru+]([O]2)<-[cH]2cc(C)ccc2C(C)C)c1 0.010

#5 CCCCOc1cccc(/C(=C/C(=S)SC)[O][Ru+])c1 0.001

#5 CCCCOc1cccc(C([O-])=CC(SC)=[S]->[Ru+2])c1 0.000

#5 CCCCOc1cccc(C2=CC(SC)=[S]->[Ru+]([O]2)<-[cH]2cc(C(C)C)ccc2C)c1 0.010

#6 CCCCOc1cccc(C(=CC(=S)SC)[O][Ru+])c1 0.000

#6 CCCCOc1cccc(C(=CC(=S)SC)[O-]->[Ru+2])c1 0.000

#7 CCCCOc1cccc(C([O-])=CC(SC)=[S]->[Ru+2])c1 0.000

#7 CCCCOc1cccc(C([O-])=CC(=S)[S](C)->[Ru+2])c1 0.000

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

#8 CCCCOc1cc(C([O-])=CC(=S)SC)c[cH]2->[Ru+2]<-[cH]12 0.000

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

#9 CCCCOc1cc(C([O-])=CC(=S)SC)[cH]2->[Ru+2]<-[cH]2c1 0.000

#10 CCCCOc1cccc(C(=CC(=S)SC)[O-]->[Ru+2])c1 0.000

#10 CCCCOc1cc(C([O-])=CC(=S)SC)[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#11 CCCCOc1cc(C([O-])=CC(=S)SC)c[cH]2->[Ru+2]<-[cH]12 0.000

#11 CCCCOc1cccc(C([O-])=[CH](->[Ru+2])C(=S)SC)c1 0.000

#12 CCCCOc1cc(C([O-])=CC(=S)SC)[cH]2->[Ru+2]<-[cH]2c1 0.000

#12 CCCCOc1cc(C([O-])=CC(=S)SC)cc[cH]1->[Ru+2] 0.000

#13 CCCCOc1cc(C([O-])=CC(=S)SC)[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#13 CCCCOc1cc(C([O-])=CC(=S)SC)c[cH](->[Ru+2])c1 0.000

#14 CCCCOc1cccc(C([O-])=[CH](->[Ru+2])C(=S)SC)c1 0.000

#14 CCCCOc1cc[cH](->[Ru+2])c(C([O-])=CC(=S)SC)c1 0.000

#15 CCCCOc1cc(C([O-])=CC(=S)SC)cc[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#15 CCCCOc1cccc(C([O-])=CC(=S)SC)[cH]1->[Ru+2] 0.000

#16 CCCCOc1cccc(C([O-])=CC(=S)SC)[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#17 CCCCOc1cc(C([O-])=CC(=S)SC)c[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]12 0.000

#18 CCCCOc1cc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c(C([O-])=CC(=S)SC)c1 0.000

#19 CCCCOc1cc(C([O-])=CC(=S)SC)c[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1 0.000

#20 CCCCOc1cc(C([O-])=CC(=S)SC)c[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]12 0.000

#21 CCCCOc1cc(C([O-])=CC(=S)SC)[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]2c1 0.000

#22 CCCCOc1cc(C([O-])=CC(=S)SC)[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2c1 0.000

#23 CCCCOc1cc(C([O-])=CC(=S)SC)c[cH](->[Ru+2])c1 0.000

#24 CCCCOc1cc[cH](->[Ru+2])c(C([O-])=CC(=S)SC)c1 0.000

#25 CCCCOc1cccc(C([O-])=CC(=S)SC)[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 234 candidates

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