Compare #280 — BiometalDB

{"O": 1}

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 244 candidates

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

#2 CCSC1C=C([O][Ru+]<-[S]=1)c1cccc(O)c1 0.717

#2 CCSC1C=C([O][Ru+]<-[S]=1)c1cccc(O)c1 0.700

#2 CCSC1C=C([O][Ru+]23456(<-[S]=1)<-[cH]1[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->61C... 0.250

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.417

#3 CCSC(=S)/C=C(\[O][Ru+])c1cccc(O)c1 0.000

#3 CCSC1C=C([O][Ru+]2(<-[S]=1)<-[cH]1c(C)ccc(C(C)C)[cH]->21)c1cccc(O)c1 0.120

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.086

#4 CCSC(=S)C=C([O][Ru+])c1cccc(O)c1 0.000

#4 CCSC1C=C([O][Ru+](<-[S]=1)<-[cH]1cc(C)ccc1C(C)C)c1cccc(O)c1 0.010

#5 CCSC(=S)/C=C(\[O][Ru+])c1cccc(O)c1 0.001

#5 CCSC(C=C([O-])c1cccc(O)c1)=[S]->[Ru+2] 0.000

#5 CCSC1C=C([O][Ru+](<-[S]=1)<-[cH]1cc(C(C)C)ccc1C)c1cccc(O)c1 0.010

#6 CCSC(=S)C=C([O][Ru+])c1cccc(O)c1 0.000

#6 CCSC(=S)C=C([O-]->[Ru+2])c1cccc(O)c1 0.000

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

#7 CCSC(=S)C=C([O-])c1cccc([OH]->[Ru+2])c1 0.000

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

#8 CC[S](->[Ru+2])C(=S)C=C([O-])c1cccc(O)c1 0.000

#9 CCSC(=S)C=C([O-]->[Ru+2])c1cccc(O)c1 0.000

#9 CCSC(=S)C=C([O-])c1cc(O)[cH]2->[Ru+2]<-[cH]2c1 0.000

#10 CCSC(=S)C=C([O-])c1cccc([OH]->[Ru+2])c1 0.000

#10 CCSC(=S)C=C([O-])c1cc(O)c[cH]2->[Ru+2]<-[cH]12 0.000

#11 CCSC(=S)C=C([O-])c1cc(O)[cH]2->[Ru+2]<-[cH]2c1 0.000

#11 CCSC(=S)C=C([O-])c1cc(O)[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#12 CCSC(=S)C=C([O-])c1cc(O)c[cH]2->[Ru+2]<-[cH]12 0.000

#12 CCSC(=S)[CH](->[Ru+2])=C([O-])c1cccc(O)c1 0.000

#13 CCSC(=S)C=C([O-])c1cc(O)[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#13 CCSC(=S)C=C([O-])c1cc(O)c[cH](->[Ru+2])c1 0.000

#14 CCSC(=S)[CH](->[Ru+2])=C([O-])c1cccc(O)c1 0.000

#14 CCSC(=S)C=C([O-])c1cc[cH](->[Ru+2])c(O)c1 0.000

#15 CCSC(=S)C=C([O-])c1cc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c(O)c1 0.000

#15 CCSC(=S)C=C([O-])c1cc(O)cc[cH]1->[Ru+2] 0.000

#16 CCSC(=S)C=C([O-])c1cc(O)[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]2c1 0.000

#16 CCSC(=S)C=C([O-])c1cccc(O)[cH]1->[Ru+2] 0.000

#17 CCSC(=S)C=C([O-])c1cc(O)cc[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#18 CCSC(=S)C=C([O-])c1cc(O)c[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1 0.000

#19 CCSC(=S)C=C([O-])c1cccc(O)[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#20 CCSC(=S)C=C([O-])c1cc(O)c[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]12 0.000

#21 CCSC(=S)C=C([O-])c1cc(O)[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2c1 0.000

#22 CCSC(=S)C=C([O-])c1cc(O)c[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]12 0.000

#23 CCSC(=S)C=C([O-])c1cc(O)c[cH](->[Ru+2])c1 0.000

#24 CCSC(=S)C=C([O-])c1cc[cH](->[Ru+2])c(O)c1 0.000

#25 CCSC(=S)C=C([O-])c1cc(O)cc[cH]1->[Ru+2] 0.000

#26 CCSC(=S)C=C([O-])c1cccc(O)[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 244 candidates

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