Compare #162 — BiometalDB

{"N": 2}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 170 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.397

#2 CCCCCCCC[n+]1ccn2C3=[N](->[Ru+2]<-[c-]21)C1C=CC=CC1S3 0.140

#2 CCCCCCCC[n+]1ccn2C3=[N](->[Ru+2]45678(<-[c-]21)<-[cH]1[cH]->4[c]->5(C(C)C)[cH]->... 0.000

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.161

#3 CCCCCCCC[n+]1ccn(C2=NC3C=CC=CC3S2)[c-]1->[Ru+2] 0.000

#3 CCCCCCCC[n+]1ccn2C3=[N](->[Ru+2]4(<-[c-]21)<-[cH]1c(C)ccc(C(C)C)[cH]->41)C1C=CC=... 0.000

#4 CCCCCCCC[n+]1ccn2C3=[N](->[Ru+2]<-[c-]21)C1C=CC=CC1S3 0.145

#4 CCCCCCCC[n+]1ccn2C3=NC4C=CC=CC4[S]3->[Ru+2]<-[c-]21 0.000

#4 CCCCCCCC[n+]1ccn2C3=[N](->[Ru+2](<-[c-]21)<-[cH]1cc(C)ccc1C(C)C)C1C=CC=CC1S3 0.000

#5 CCCCCCCC[n+]1ccn(C2=NC3C=CC=CC3S2)[c-]1->[Ru+2] 0.001

#5 CCCCCCCCn1[c-][n+](C2=[N](->[Ru+2])C3C=CC=CC3S2)cc1 0.000

#5 CCCCCCCC[n+]1ccn2C3=[N](->[Ru+2](<-[c-]21)<-[cH]1cc(C(C)C)ccc1C)C1C=CC=CC1S3 0.000

#6 CCCCCCCC[n+]1ccn2C3=NC4C=CC=CC4[S]3->[Ru+2]<-[c-]21 0.001

#6 CCCCCCCCn1[c-][n+](C2=NC3C(S2)[CH]2[CH]4[CH]5[CH]3[Ru+2]254)cc1 0.000

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

#7 CCCCCCCCn1[c-][n+](C2=NC3C=CC=CC3[S]2->[Ru+2])cc1 0.000

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

#8 CCCCCCCCn1[c-][n+](C2=NC3C(C=C[CH]4[Ru+2][CH]43)S2)cc1 0.000

#9 CCCCCCCCn1[c-][n+](C2=[N](->[Ru+2])C3C=CC=CC3S2)cc1 0.000

#9 CCCCCCCCn1[c-][n+](C2=NC3C=C[CH]4[Ru+2][CH]4C3S2)cc1 0.000

#10 CCCCCCCCn1[c-][n+](C2=NC3C(S2)[CH]2[CH]4[CH]5[CH]3[Ru+2]254)cc1 0.000

#10 CCCCCCCCn1[c-][n+](C2=NC3C=[C]4[Ru+2][C]4=CC3S2)cc1 0.000

#11 CCCCCCCCn1[c-][n+](C2=NC3C=CC=CC3[S]2->[Ru+2])cc1 0.000

#11 CCCCCCCCn1[c-][n+](C2=NC3C=CC=[CH](->[Ru+2])C3S2)cc1 0.000

#12 CCCCCCCCn1[c-][n+](C2=NC3C(C=C[CH]4[Ru+2][CH]43)S2)cc1 0.000

#12 CCCCCCCCn1[c-][n+](C2=NC3C(C=CC=[CH]3->[Ru+2])S2)cc1 0.000

#13 CCCCCCCCn1[c-][n+](C2=NC3C=C[CH]4[Ru+2][CH]4C3S2)cc1 0.000

#13 CCCCCCCCn1[c-][n+](C2=NC3C=[CH](->[Ru+2])C=CC3S2)cc1 0.000

#14 CCCCCCCCn1[c-][n+](C2=NC3C=[C]4[Ru+2][C]4=CC3S2)cc1 0.000

#14 CCCCCCCCn1[c-][n+](C2=NC3C=C[CH](->[Ru+2])=CC3S2)cc1 0.000

#15 CCCCCCCCn1[c-][n+](C2=NC3C=CC=[CH](->[Ru+2])C3S2)cc1 0.000

#16 CCCCCCCCn1[c-][n+](C2=NC3C(C=CC=[CH]3->[Ru+2])S2)cc1 0.000

#17 CCCCCCCCn1[c-][n+](C2=NC3C=[CH](->[Ru+2])C=CC3S2)cc1 0.000

#18 CCCCCCCCn1[c-][n+](C2=NC3C=C[CH](->[Ru+2])=CC3S2)cc1 0.000

Sequential multi-lig (v2) — 170 candidates

Pred: {"N": 2}