Compare #527 — BiometalDB

{"O": 1, "N": 1}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 198 candidates

Pred: {"O": 2}

#2 CCCC1=C2[O][Ru+]<-[OH]C1c1ccccc1C2N=O 0.006

#3 CCCC1=C([O-])C([N]2[O][Ru+2]2)c2ccccc2C1O 0.000

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

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

#6 CCCC1=C([O-])C(N=O)[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->52)[cH]->6[c]->73C1O 0.000

#7 CCCC1=C([O-])C(N=O)c2ccccc2C1[OH]->[Ru+2] 0.000

#8 CCCC1=C([O-])C(N=O)c2cc[cH]3->[Ru+2]<-[cH]3c2C1O 0.000

#9 CCCC1=C([O-])C(N=O)c2c[cH]3->[Ru+2]<-[cH]3cc2C1O 0.000

#10 CCCC1=C([O-])C(N=O)c2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)C1O 0.000

#11 CCCC1=C([O-])C(N=O)c2c[cH]3->[Ru+]4<-[cH](c2C1O)[cH]->43 0.000

#12 CCCC1=C([O-])C(N=O)c2ccc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c2C1O 0.000

#13 CCCC1=C([O-])C(N=O)c2c(ccc[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)C1O 0.000

#14 CCCC1=C([O-])C(N=O)c2cc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3c2C1O 0.000

#15 CCCC1=C([O-])C(N=O)c2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)ccc2C1O 0.000

#16 CCCC1=C([O-])C(N=O)c2c(cc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]23)C1O 0.000

#17 CCCC1=C([O-])C(N=O)c2c[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3cc2C1O 0.000

#18 CCCC1=C([O-])C(N=O)c2cc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)cc2C1O 0.000

#19 CCCC1=C([O-])C(N=O)c2cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3c2C1O 0.000

#20 CCCC1=C([O-])C(N=O)c2c(cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]23)C1O 0.000

#21 CCCC1=C([O-])C(N=O)c2c[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3cc2C1O 0.000

#22 CCCC1=C([O-])C(N=O)c2c(ccc[cH]2->[Ru+2])C1O 0.000

#23 CCCC1=C([O-])C(N=O)c2c[cH](->[Ru+2])ccc2C1O 0.000

Sequential multi-lig (v2) — 198 candidates

Pred: {"O": 4}