Compare #124 — BiometalDB

{"O": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 325 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.337

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.350

#2 CC(C)[c]12->[Ru+]34567([O]c8c(-c9ccccc9F)oc9ccccc9c8=[O]->3)<-[cH]([cH]->41)[c]-... 0.400

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.110

#3 CC(C)[c]12->[Ru+]3456([O]c7c(-c8ccccc8F)oc8ccccc8c7=O)<-[cH]([cH]->31)[c]->4(C)[... 0.210

#4 O=c1c2[O][Ru]34<-[cH]5ccc(F)[c]->3(-c2oc2ccccc12)[cH]->45 0.008

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

#4 CC(C)[c]12->[Ru+]34567([O]c8c(-c9ccccc9F)oc9ccc[cH]->3c9c8=O)<-[cH]([cH]->41)[c]... 0.140

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

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

#5 CC(C)[c]12->[Ru+]34567([O]c8c(-c9ccccc9F)oc9c(ccc[cH]->39)c8=O)<-[cH]([cH]->41)[... 0.130

#6 O=c1c2[O][Ru+]<-[cH]3cccc1c3oc2-c1ccccc1F 0.000

#6 CC(C)[c]12->[Ru+]34567([O]c8c(-c9ccc[cH]->3c9F)oc3ccccc3c8=O)<-[cH]([cH]->41)[c]... 0.100

#7 O=c1c([O-])c(-c2ccccc2F)oc2c1cc[cH]1->[Ru+2]<-[cH]21 0.000

#7 CC(C)[c]12->[Ru+]34567([O]c8c(-c9c(F)ccc[cH]->39)oc3ccccc3c8=O)<-[cH]([cH]->41)[... 0.090

#8 O=c1c([O-])c(-c2ccccc2F)oc2c1c[cH]1->[Ru+]3<-[cH]2[cH]->31 0.000

#8 CC(C)[c]12->[Ru+]34567([O]c8c(-c9ccccc9F)oc9cc[cH]->3cc9c8=O)<-[cH]([cH]->41)[c]... 0.040

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

#9 CC(C)[c]12->[Ru+]34567([O]c8c(-c9c[cH]->3ccc9F)oc3ccccc3c8=O)<-[cH]([cH]->41)[c]... 0.040

#10 O=c1c([O-])c(-c2ccccc2F)oc2c[cH]3->[Ru+2]<-[cH]3cc12 0.000

#10 CC(C)[c]12->[Ru+]34567([O]c8c(-c9ccccc9F)oc9c[cH]->3ccc9c8=O)<-[cH]([cH]->41)[c]... 0.040

#11 O=c1c([O-])c(-c2c(F)[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)oc2ccccc12 0.000

#11 CC(C)[c]12->[Ru+]34567([O]c8c(-c9cc[cH]->3cc9F)oc3ccccc3c8=O)<-[cH]([cH]->41)[c]... 0.040

#12 O=c1c([O-])c(-c2ccccc2F)oc2c1[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#12 CC(C)[c]12->[Ru]3456789([O]c%10c(-[c]->3%11c(F)cc[cH]->4[cH]->5%11)oc3ccccc3c%10... 0.020

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

#13 CC(C)[c]12->[Ru+2]34567(<-[O]=c8c([O-]->3)c(-c3ccccc3F)oc3ccccc83)<-[cH]([cH]->4... 0.010

#14 O=c1c([O-])c(C2=C(F)[CH]3[CH]4[CH]5[CH]2[Ru+2]345)oc2ccccc12 0.000

#14 CC(C)[c]12->[Ru+2]3456(<-[O]=c7c([O-])c(-c8ccccc8F)oc8ccccc78)<-[cH]([cH]->31)[c... 0.000

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4oc(-c5ccccc5F)c([O-])c(=O)c43)<-[cH]12 0.000

#15 CC(C)[c]12->[Ru+2]3456(<-[O-]c7c(-c8ccccc8F)oc8ccccc8c7=O)<-[cH]([cH]->31)[c]->4... 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc(-c4oc5ccccc5c(=O)c4[O-])c3F)<-[cH]12 0.000

#16 CC(C)[c]12->[Ru+]345678(<-[cH]9cc%10c(=O)c([O-])c(-c%11ccccc%11F)oc%10[cH]->3[cH... 0.000

#17 O=c1c([O-])c2-c3c[cH]4->[Ru+2](<-[cH]5cccc1c5o2)<-[cH]4cc3F 0.000

#17 CC(C)[c]12->[Ru+]345678(<-[cH]9cc(F)c(-c%10oc%11ccccc%11c(=O)c%10[O-])[cH]->3[cH... 0.000

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

#18 CC(C)[c]12->[Ru+]345678(<-[cH]9cc%10oc(-c%11ccccc%11F)c([O-])c(=O)c%10[cH]->3[cH... 0.000

#19 O=c1c([O-])c2-c3cc[cH]4->[Ru+2](<-[cH]5cccc(o2)c15)<-[cH]4c3F 0.000

#19 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[o]1c(-c2ccccc... 0.000

#20 O=c1c([O-])c2oc3c1[CH]1[CH](C=C3)[Ru+2]13[CH]1C=CC2=C(F)[CH]13 0.000

#20 CC(C)[c]12->[Ru+]345678(<-[cH]9cc(-c%10oc%11ccccc%11c(=O)c%10[O-])c(F)[cH]->3[cH... 0.000

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

#21 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1c2oc(-c3... 0.000

#22 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(=O)c([O-])c(-c5ccccc5F)oc4c3)<-[cH]12 0.000

#22 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2oc(-c... 0.000

#23 O=c1c([O-])c2-c3c(F)ccc[cH]3->[Ru+2]3<-[cH]4cc(o2)c1c[cH]->34 0.000

#23 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8c(=O)c([O-])c(-c9ccccc9F)oc87)<-[cH]([cH]->31... 0.000

#24 O=c1c([O-])c2-c3ccc[cH](->[Ru+2]4<-[cH]5ccc1c(o2)[cH]->45)c3F 0.000

#24 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2c(oc(... 0.000

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

#25 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC(F)=... 0.000

#26 O=c1c([O-])c2-c3ccc[cH](->[Ru+2]4<-[cH]5cc(o2)c1c[cH]->45)c3F 0.000

#26 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc(F)c7-c7oc8ccccc8c(=O)c7[O-])<-[cH]([cH]->31)[... 0.000

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

#27 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8oc(-c9ccccc9F)c([O-])c(=O)c87)<-[cH]([cH]->31... 0.000

#28 O=c1c([O-])c2-c3cc[cH]4->[Ru+2](<-[cH]5ccc1c(c5)o2)<-[cH]4c3F 0.000

#28 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC(F)=... 0.000

#29 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3oc(-c4ccccc4F)c([O-])c(=O)c3c[cH]->12 0.000

#29 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9oc(-c%10ccccc%10F)c([O-])c(=O)c9[cH]->38)<-[c... 0.000

#30 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9c(=O)c([O-])c(-c%10ccccc%10F)oc9[cH]->38)<-[c... 0.000

#31 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C(F)=C(c... 0.000

#32 CC(C)[c]12->[Ru+2]3456789(<-[cH]%10c%11oc(-c%12ccccc%12F)c([O-])c(=O)c%11[cH]->3... 0.000

#33 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC(=C(... 0.000

#34 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC(=C(... 0.000

#35 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc(F)c(-c9oc%10ccccc%10c(=O)c9[O-])[cH]->38)<-[c... 0.000

#36 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc(-c9oc%10ccccc%10c(=O)c9[O-])c(F)[cH]->38)<-[c... 0.000

#37 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc(F)c9-c9oc%10cc[cH]->3[cH]->4c%10c(=O)c9[O-]... 0.000

#38 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8c(=O)c([O-])c(-c9ccccc9F)oc8c7)<-[cH]([cH]->31... 0.000

#39 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc(-c8oc9ccccc9c(=O)c8[O-])c7F)<-[cH]([cH]->31)[... 0.000

#40 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc(F)c9-c9oc%10c(cc[cH]->3[cH]->4%10)c(=O)c9[O... 0.000

#41 CC(C)[c]12->[Ru+2]3456789(<-[cH]%10c(F)c(-c%11oc%12ccccc%12c(=O)c%11[O-])[cH]->3... 0.000

#42 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10c(=O)c([O-])c(-c%11cc[cH]->3[cH]->4c%11F)... 0.000

#43 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10c(=O)c([O-])c(-c%11c(F)cc[cH]->3[cH]->4%1... 0.000

#44 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC(F)=C(... 0.000

#45 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc(-c8oc9ccccc9c(=O)c8[O-])c(F)c7)<-[cH]([cH]->31... 0.000

#46 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8oc(-c9ccccc9F)c([O-])c(=O)c8c7)<-[cH]([cH]->31... 0.000

#47 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc(F)c(-c8oc9ccccc9c(=O)c8[O-])c7)<-[cH]([cH]->31... 0.000

#48 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10oc(-c%11c(F)cc[cH]->3[cH]->4%11)c([O-])c(... 0.000

#49 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10oc(-c%11cc[cH]->3[cH]->4c%11F)c([O-])c(=O... 0.000

#50 CC(C)[c]12->[Ru+2]34567(<-[cH]8cc(F)c(-c9oc%10ccccc%10c(=O)c9[O-])c[cH]->38)<-[c... 0.000

#51 CC(C)[c]12->[Ru+2]34567(<-[cH]8cc9oc(-c%10ccccc%10F)c([O-])c(=O)c9c[cH]->38)<-[c... 0.000

#52 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc(-c%10oc%11cc[cH]->3[cH]->4c%11c(=O)c%10[O-]... 0.000

#53 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc(-c%10oc%11c(cc[cH]->3[cH]->4%11)c(=O)c%10[O... 0.000

#54 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC(c2oc3... 0.000

#55 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10c(=O)c([O-])c(-c%11c[cH]->3[cH]->4cc%11F)... 0.000

#56 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(-c%10oc%11cc[cH]->3[cH]->4c%11c(=O)c%10[O-])... 0.000

#57 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(-c%10oc%11c(cc[cH]->3[cH]->4%11)c(=O)c%10[O-... 0.000

#58 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc(F)c9-c9oc%10c[cH]->3[cH]->4cc%10c(=O)c9[O-]... 0.000

#59 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(=O)c([O-])c(-c%11cc[cH]->3[cH]->4c%11F)o... 0.000

#60 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10oc(-c%11c[cH]->3[cH]->4cc%11F)c([O-])c(=O... 0.000

#61 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(=O)c([O-])c(-c%11c(F)cc[cH]->3[cH]->4%11... 0.000

#62 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(F)c(-c%10oc%11cc[cH]->3[cH]->4c%11c(=O)c%10[... 0.000

#63 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(F)c(-c%10oc%11c(cc[cH]->3[cH]->4%11)c(=O)c%1... 0.000

#64 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10oc(-c%11cc[cH]->3[cH]->4c%11F)c([O-])c(=O)... 0.000

#65 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10oc(-c%11c(F)cc[cH]->3[cH]->4%11)c([O-])c(=... 0.000

#66 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc(-c%10oc%11c[cH]->3[cH]->4cc%11c(=O)c%10[O-]... 0.000

#67 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(=O)c([O-])c(-c%11c[cH]->3[cH]->4cc%11F)o... 0.000

#68 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(-c%10oc%11c[cH]->3[cH]->4cc%11c(=O)c%10[O-])... 0.000

#69 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10oc(-c%11c[cH]->3[cH]->4cc%11F)c([O-])c(=O)... 0.000

#70 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(F)c(-c%10oc%11c[cH]->3[cH]->4cc%11c(=O)c%10[... 0.000

Sequential multi-lig (v2) — 325 candidates

Pred: {"O": 1}