Compare #164 — BiometalDB

{"N": 2}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 190 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.372

#2 Cc1c(C)c(C)c(C[n+]2ccn3C4=[N](->[Ru+2]<-[c-]32)C2C=CC=CC2S4)c(C)c1C 0.110

#2 Cc1c(C)c(C)c(C[n+]2ccn3C4=[N](->[Ru+2]5(<-[c-]32)<-[cH]2c(C)ccc(C(C)C)[cH]->52)C... 0.000

#3 Cc1c(C)c(C)c(C[n+]2ccn3C4=[N](->[Ru+2]<-[c-]32)C2C=CC=CC2S4)c(C)c1C 0.104

#3 Cc1c(C)c(C)c(C[n+]2ccn(C3=NC4C=CC=CC4S3)[c-]2->[Ru+2])c(C)c1C 0.000

#3 Cc1c(C)c(C)c(C[n+]2ccn3C4=[N](->[Ru+2]56789(<-[c-]32)<-[cH]2[cH]->5[c]->6(C(C)C)... 0.000

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.094

#4 Cc1c(C)c(C)c(C[n+]2ccn3C4=NC5C=CC=CC5[S]4->[Ru+2]<-[c-]32)c(C)c1C 0.000

#4 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[c-]3n(C4=[N]->2C2C=CC=CC2S4)cc[n+]3Cc2c(C)c(C)c(C)... 0.000

#5 Cc1c(C)c(C)c(C[n+]2ccn3C4=NC5C=CC=CC5[S]4->[Ru+2]<-[c-]32)c(C)c1C 0.001

#5 Cc1c(C)c(C)c(Cn2[c-][n+](C3=[N](->[Ru+2])C4C=CC=CC4S3)cc2)c(C)c1C 0.000

#5 Cc1c(C)c(C)c(C[n+]2ccn3C4=[N](->[Ru+2](<-[c-]32)<-[cH]2cc(C(C)C)ccc2C)C2C=CC=CC2... 0.000

#6 Cc1c(C)c(C)c(C[n+]2ccn(C3=NC4C=CC=CC4S3)[c-]2->[Ru+2])c(C)c1C 0.001

#6 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C(S3)[CH]3[CH]5[CH]6[CH]4[Ru+2]365)cc2)c(C)c1C 0.000

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

#7 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C=CC=CC4[S]3->[Ru+2])cc2)c(C)c1C 0.000

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

#8 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C(C=C[CH]5[Ru+2][CH]54)S3)cc2)c(C)c1C 0.000

#9 Cc1c(C)c(C)c(Cn2[c-][n+](C3=[N](->[Ru+2])C4C=CC=CC4S3)cc2)c(C)c1C 0.000

#9 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C=C[CH]5[Ru+2][CH]5C4S3)cc2)c(C)c1C 0.000

#10 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C(S3)[CH]3[CH]5[CH]6[CH]4[Ru+2]365)cc2)c(C)c1C 0.000

#10 Cc1c(C)[c]2(C)->[Ru+]3<-[c](C)(c1Cn1[c-][n+](C4=NC5C=CC=CC5S4)cc1)[c]->32C 0.000

#11 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C=CC=CC4[S]3->[Ru+2])cc2)c(C)c1C 0.000

#11 Cc1c(Cn2[c-][n+](C3=NC4C=CC=CC4S3)cc2)c(C)[c]2(C)->[Ru+]3<-[c]1(C)[c]->32C 0.000

#12 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C(C=C[CH]5[Ru+2][CH]54)S3)cc2)c(C)c1C 0.000

#12 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C=[C]5[Ru+2][C]5=CC4S3)cc2)c(C)c1C 0.000

#13 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C=C[CH]5[Ru+2][CH]5C4S3)cc2)c(C)c1C 0.000

#13 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C=CC=[CH](->[Ru+2])C4S3)cc2)c(C)c1C 0.000

#14 Cc1c(C)[c]2(C)->[Ru+]3<-[c](C)(c1Cn1[c-][n+](C4=NC5C=CC=CC5S4)cc1)[c]->32C 0.000

#14 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C(C=CC=[CH]4->[Ru+2])S3)cc2)c(C)c1C 0.000

#15 Cc1c(Cn2[c-][n+](C3=NC4C=CC=CC4S3)cc2)c(C)[c]2(C)->[Ru+]3<-[c]1(C)[c]->32C 0.000

#15 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C=[CH](->[Ru+2])C=CC4S3)cc2)c(C)c1C 0.000

#16 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C=[C]5[Ru+2][C]5=CC4S3)cc2)c(C)c1C 0.000

#16 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C=C[CH](->[Ru+2])=CC4S3)cc2)c(C)c1C 0.000

#17 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C=CC=[CH](->[Ru+2])C4S3)cc2)c(C)c1C 0.000

#18 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C(C=CC=[CH]4->[Ru+2])S3)cc2)c(C)c1C 0.000

#19 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C=[CH](->[Ru+2])C=CC4S3)cc2)c(C)c1C 0.000

#20 Cc1c(C)c(C)c(Cn2[c-][n+](C3=NC4C=C[CH](->[Ru+2])=CC4S3)cc2)c(C)c1C 0.000

Sequential multi-lig (v2) — 190 candidates

Pred: {"N": 2}