Compare #157 — BiometalDB

{"N": 5}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 298 candidates

Pred: {"N": 2}

#2 c1cc2ccc3ccc[n]4->[Ru+2]<-[n](c1)c2c34 0.998

#2 [C-]1=C(c2ccccn2)C=C[CH]2[Ru+2][CH]12 0.000

#2 [C-]1=C(c2ccccn2)C=C[CH]2[CH]1[Ru+2]21<-[n]2cccc3ccc4ccc[n]->1c4c32 0.000

#3 c1cnc2c(c1)[cH]1->[Ru+2]3<-[cH]1c1ccc[n]->3c21 0.000

#3 [C-]1=C(c2ccccn2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

#3 [C-]1=C(c2ccccn2)C=C[CH]2[CH]1[Ru+2]2<-[n]1cccc2ccc3cccnc3c21 0.000

#4 c1cnc2c3ncccc3[cH]3->[Ru+2]<-[cH]3c2c1 0.000

#4 [c-]1c(-c2ccccn2)c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#4 [C-]1=C(c2ccccn2)C=C[CH]2[CH]1[Ru+2]213<-[cH]2c4cccnc4c4c(ccc[n]->14)[cH]->32 0.000

#5 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2]<-[cH]12 0.000

#5 [c-]1c2-c3cccc[n]3->[Ru+2]3<-[cH]1[cH]->3cc2 0.000

#5 [C-]1=C(c2ccccn2)C=C[CH]2[CH]1[Ru+2]213<-[cH]2cnc4c(ccc5ccc[n]->1c54)[cH]->32 0.000

#6 c1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

#6 [c-]1c(-c2ccccn2)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#6 [C-]1=C(c2ccccn2)C=C[CH]2[CH]1[Ru+2]21<-[cH]2c3cccnc3c3ncccc3[cH]->12 0.000

#7 [Ru+2]<-[cH]1cc2cccnc2c2ncccc21 0.000

#7 [c-]1c(-c2ccccn2)cc[cH]2->[Ru+2]<-[cH]12 0.000

#7 [C-]1=C(c2ccccn2)C=C[CH]2[CH]1[Ru+2]21[CH]2C=Nc3c(ccc4cccnc34)[CH]21 0.000

#8 [c-]1c(-c2ccccn2)cc[cH]2->[Ru+2]<-[cH]12 0.000

#8 [Ru+2]<-[n]1ccccc1-c1[c-]cccc1 0.000

#8 [C-]1=C(c2ccccn2)C=C[CH]2[CH]1[Ru+2]21<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#9 [Ru+2]<-[n]1ccccc1-c1[c-]cccc1 0.000

#9 [C-]1=C(c2ccccn2)[CH]2[Ru+2][CH]2C=C1 0.000

#9 [C-]1=C(c2ccccn2)C=C[CH]2[CH]1[Ru+2]2<-[cH]1cc2cccnc2c2ncccc21 0.000

#10 [c-]1ccccc1-c1cccc[n]1->[Ru+2]<-[n]1cccc2ccc3cccnc3c21 0.000

#10 [c-]1ccccc1-c1nc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#10 [C-]1=C(c2ccccn2)C=C[CH]2[CH]1[Ru+2]2<-[cH]1cnc2c(ccc3cccnc32)c1 0.000

#11 [c-]1ccccc1-c1nc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#11 [Ru+2]<-[cH]1[c-]c(-c2ccccn2)ccc1 0.000

#11 [C-]1=C(c2ccccn2)C=C[CH]2[CH]1[Ru+2]213<-[cH]2cnc4c5ncccc5[cH]->1[cH]->3c4c2 0.000

#12 [c-]1c2-c3nccc[cH]3->[Ru+2]3<-[cH]1[cH]->3cc2 0.000

#12 [c-]1ccccc1-c1ncc[cH]2->[Ru+2]<-[cH]12 0.000

#12 [C-]1=C(c2ccccn2)C=C[CH]2[CH]1[Ru+2]2<-[cH]1ccnc2c3ncccc3ccc21 0.000

#13 [c-]1cc[cH]2->[Ru+2]<-[cH]2c1-c1ccccn1 0.000

#13 [c-]1c[cH]2->[Ru+]3<-[cH](c1-c1ccccn1)[cH]->32 0.000

#13 [C-]1=C(c2ccccn2)C=C[CH]2[CH]1[Ru+2]213<-[cH]2cc4c(nc[cH]->1[cH]->34)c1ncccc12 0.000

#14 [c-]1cc[cH]2->[Ru+2](<-[cH]2c1-c1ccccn1)<-[n]1cccc2ccc3cccnc3c21 0.000

#14 [c-]1cc[cH]2->[Ru+2]3<-[cH]2c1-c1cccc[n]->31 0.000

#14 [C-]1=C(c2ccccn2)C=C[CH]2[CH]1[Ru+2]213<-[cH]2cnc4c(ccc5c4nc[cH]->1[cH]->35)c2 0.000

#15 [c-]1c[cH]2->[Ru+2]3<-[cH]4ccnc(-c1cc2)[cH]->34 0.000

#15 [c-]1c2-c3ncc[cH]4->[Ru+2](<-[cH]1ccc2)<-[cH]34 0.000

#15 [C-]1=C(c2ccccn2)C=C[CH]2[CH]1[Ru+2]213<-[cH]2ccnc4c5nc[cH]->1[cH]->3c5ccc42 0.000

#16 [c-]1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1cc2)c[cH]->34 0.000

#16 [c-]1ccccc1-c1c[cH]2->[Ru+2]<-[cH]2cn1 0.000

#17 [c-]1c2-c3c[cH](->[Ru+2]4<-[cH]1[cH]->4cc2)ccn3 0.000

#17 [c-]1ccccc1C1=C[CH]2[Ru+2][CH]2C=N1 0.000

#18 [Ru+2]<-[cH]1cc[c-]c(-c2ccccn2)c1 0.000

#18 [c-]1c2-c3c[cH]4->[Ru+2](<-[cH]1ccc2)<-[cH]4cn3 0.000

#19 [c-]1cc[cH]2->[Ru+2]3<-[cH]4cnc(-c1c2)c[cH]->34 0.000

#19 [c-]1c2-c3cc[cH](->[Ru+2]4<-[cH]1[cH]->4cc2)cn3 0.000

#20 [c-]1cc[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[cH]->23)cc1-c1ccccn1 0.000

#20 [c-]1cc[cH]2->[Ru+2]<-[cH]2c1-c1ccccn1 0.000

#21 [c-]1ccccc1-c1ncc[cH]2->[Ru+2](<-[cH]3cnc4c(ccc5cccnc54)c3)<-[cH]12 0.000

#21 [c-]1c[cH]2->[Ru+2]3<-[cH]2cc1-c1cccc[n]->31 0.000

#22 [c-]1ccccc1-c1cc[cH](->[Ru+2]2<-[cH]3c4cccnc4c4ncccc4[cH]->23)cn1 0.000

#22 [c-]1c[cH]2->[Ru+2]<-[cH]2cc1-c1ccccn1 0.000

#23 [c-]1ccccc1-c1ncc[cH]2->[Ru+2](<-[cH]3cc4cccnc4c4ncccc43)<-[cH]12 0.000

#23 [c-]1c2-c3nccc[cH]3->[Ru+2]3<-[cH]1[cH]->3cc2 0.000

#24 [c-]1cc[cH]2->[Ru+2]3<-[cH]4cccnc4-c1[cH]->32 0.000

#24 [c-]1cc[cH]2->[Ru+2]3<-[cH]4ccnc(-c1c2)[cH]->34 0.000

#25 [c-]1ccccc1-c1c[cH]2->[Ru+2](<-[cH]3cc4cccnc4c4ncccc43)<-[cH]2cn1 0.000

#25 [c-]1c[cH]2->[Ru+2]3<-[cH]4ccnc(-c1cc2)[cH]->34 0.000

#26 [c-]1cc[cH]2->[Ru+2](<-[cH]3cc4cccnc4c4ncccc43)<-[cH]2c1-c1ccccn1 0.000

#26 [c-]1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1cc2)c[cH]->34 0.000

#27 [c-]1cc[cH]2->[Ru+2]3<-[cH]4ccnc(-c1[cH]->32)c4 0.000

#27 [Ru+2]<-[cH]1ccc(-c2[c-]cccc2)nc1 0.000

#28 [c-]1c[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5ccc43)<-[cH]2cc1-c1ccccn1 0.000

#28 [c-]1c2-c3c[cH](->[Ru+2]4<-[cH]1[cH]->4cc2)ccn3 0.000

#29 [c-]1cc[cH]2->[Ru+2]3<-[cH]4cnc(-c1c2)c[cH]->34 0.000

#30 [Ru+2]<-[cH]1cc[c-]c(-c2ccccn2)c1 0.000

#31 [Ru+2]<-[cH]1c[c-]c(-c2ccccn2)cc1 0.000

#32 [Ru+2]<-[cH]1ccnc(-c2[c-]cccc2)c1 0.000

#33 [Ru+2]<-[cH]1cccnc1-c1[c-]cccc1 0.000

#34 [c-]1cc[cH]2->[Ru+2]3<-[cH]4ccc(-c1[cH]->32)nc4 0.000

#35 [c-]1ccc[cH]2->[Ru+2]3<-[cH]4ccnc(-c12)[cH]->34 0.000

#36 [c-]1c[cH]2->[Ru+2]3<-[cH]4ccc(-c1c[cH]->32)nc4 0.000

#37 [c-]1cc[cH]2->[Ru+2]3<-[cH]4cccnc4-c1[cH]->32 0.000

#38 [Ru+2]<-[cH]1ccc[c-]c1-c1ccccn1 0.000

#39 [c-]1c[cH]2->[Ru+2]3<-[cH]4cccnc4-c1c[cH]->32 0.000

#40 [c-]1cc[cH]2->[Ru+2]3<-[cH]4ccnc(-c1[cH]->32)c4 0.000

#41 [c-]1c[cH]2->[Ru+2]3<-[cH]4ccnc(-c1c[cH]->32)c4 0.000

#42 [c-]1ccc[cH]2->[Ru+2]3<-[cH]4cnc(-c12)c[cH]->34 0.000

Sequential multi-lig (v2) — 298 candidates

Pred: {"N": 9}