Compare #729 — BiometalDB

{"N": 3}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 1}

#2 [Ru+2]<-[N](=C/c1ccc2ccc3cccc4ccc1c2c34)/Nc1nc2ccccc2s1 0.000

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1c(N/N=C\c2ccc3ccc4cccc5ccc2c3c45)sc2cc... 0.000

#4 C(=N/Nc1nc2ccccc2s1)/c1ccc2ccc3cccc4ccc1[c]21->[Ru+2]<-[c]341 0.000

#5 C(=N/Nc1nc2ccccc2s1)/c1ccc2ccc3ccc[c]45->[Ru+2]<-[c]34c2c1cc5 0.000

#6 C(=N/Nc1sc2c[cH]3->[Ru+2]4<-[cH]3cc2[n]->41)/c1ccc2ccc3cccc4ccc1c2c34 0.000

#7 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2c(/C=N\Nc3nc4ccccc4s3)c3ccc4cccc5ccc(c3c45)[c... 0.000

#8 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc4ccc(/C=N\Nc5nc6ccccc6s5)c5ccc6cccc3c6c45)<-... 0.000

#9 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4ccc5c(/C=N\Nc6nc7ccccc7s6)ccc6ccc3c4c65)<-... 0.000

#10 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc4cccc5ccc6c(/C=N\Nc7nc8ccccc8s7)ccc3c6c54)<-... 0.000

#11 C(=N/Nc1nc2ccccc2s1)/c1c2c[cH]3->[Ru+2]4<-[cH]1[cH]->4c1ccc4cccc3c4c21 0.000

#12 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4ccc5ccc(/C=N\Nc6nc7ccccc7s6)c6ccc(c4c56)[cH... 0.000

#13 C1=N\Nc2nc3ccc[cH](->[Ru+2]4<-[cH]5c6cccc7ccc8ccc/1c(c8c76)[cH]->45)c3s2 0.000

#14 C1=N\Nc2nc3c[cH](->[Ru+2]4<-[cH]5c/1c1ccc6cccc7ccc(c1c67)[cH]->45)ccc3s2 0.000

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc4ccc5ccc(/C=N\Nc6nc7ccccc7s6)c6ccc(c3)c4c56)... 0.000

#16 C1=N\Nc2nc3cc[cH](->[Ru+2]4<-[cH]5c6cccc7ccc8c/1ccc(c8c76)[cH]->45)cc3s2 0.000

#17 C1=N\Nc2nc3c(cc[cH]4->[Ru+2](<-[cH]5ccc6ccc7c/1ccc1ccc5c6c17)<-[cH]34)s2 0.000

#18 C1=N\Nc2nc3c[cH](->[Ru+2]4<-[cH]5c6cccc7ccc8c/1ccc(c8c76)[cH]->45)ccc3s2 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(/C=N\Nc4nc5ccccc5s4)c4ccc5cccc6ccc3c4c56)<-... 0.000

#20 C1=N\Nc2nc3c[cH](->[Ru+2]4<-[cH]5c6cccc7ccc8ccc/1c(c8c76)[cH]->45)ccc3s2 0.000

#21 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3ccc4ccc(/C=N\Nc5nc6ccccc6s5)c5ccc(c3c45)[c... 0.000

#22 C1=N\Nc2nc3cc[cH]4->[Ru+2](<-[cH]5cc6ccc/1c1ccc7cccc5c7c61)<-[cH]4c3s2 0.000

#23 C1=N\Nc2nc3cc[cH]4->[Ru+2](<-[cH]5ccc6ccc7ccc/1c1ccc5c6c71)<-[cH]4c3s2 0.000

#24 C1=N\Nc2nc3c(ccc[cH]3->[Ru+2]3<-[cH]4cc5ccc6ccc/1c1ccc(c5c61)[cH]->34)s2 0.000

#25 C1=N\Nc2nc3c(ccc[cH]3->[Ru+2]3<-[cH]4cc5ccc6c/1ccc1ccc(c5c16)[cH]->34)s2 0.000

#26 C(=N/Nc1nc2ccccc2s1)/c1c2c3c4ccc5cccc(c53)[cH]3->[Ru+2](<-[cH]1c4)<-[cH]23 0.000

#27 C1=N\Nc2nc3cc[cH]4->[Ru+2](<-[cH]5cc6c/1ccc1ccc7cccc5c7c16)<-[cH]4c3s2 0.000

#28 [Ru+2]<-[cH]1cc2cccc3ccc4c(/C=N\Nc5nc6ccccc6s5)ccc1c4c32 0.000

#29 C1=N\Nc2nc3c[cH]4->[Ru+2](<-[cH]5cc/1c1ccc6cccc7ccc5c1c67)<-[cH]4cc3s2 0.000

#30 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3nc(N/N=C\c4ccc5ccc6cccc7ccc4c5c67)sc3c[cH]... 0.000

#31 C1=N\Nc2nc3cc[cH]4->[Ru+2](<-[cH]5cc6ccc7cccc8ccc(c5/1)c6c78)<-[cH]4c3s2 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: C:6(eta)