Compare #499 — BiometalDB

{"O": 2, "N": 2}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"O": 2, "N": 1}

#2 CC1=C2[O][Ru]3<-[n]4cc5ccccc5n4C2([O]3)c2ccccc2C1=O 0.971

#3 CC1=C2[O][Ru+]<-[n]3cc4ccccc4n3C2([O-])c2ccccc2C1=O 0.000

#4 CC1=C([O-])C([O-])(n2c3ccccc3c[n]2->[Ru+2])c2ccccc2C1=O 0.000

#5 CC1=C([O-])C([O-])(n2ncc3ccccc32)c2ccccc2C1=[O]->[Ru+2] 0.000

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

#7 CC1=C([O-])C([O-])(n2ncc3ccccc32)[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->52)[cH]->6... 0.000

#8 CC1=C([O-]->[Ru+2])C([O-])(n2ncc3ccccc32)c2ccccc2C1=O 0.000

#9 CC1=C([O-])C([O-])(n2ncc3c2cc[cH]2->[Ru+2]<-[cH]32)c2ccccc2C1=O 0.000

#10 CC1=C([O-])C([O-])(n2ncc3ccccc32)c2cc[cH]3->[Ru+2]<-[cH]3c2C1=O 0.000

#11 CC1=C([O-])C([O-])(n2ncc3ccccc32)c2c[cH]3->[Ru+]4<-[cH](c2C1=O)[cH]->43 0.000

#12 CC1=C([O-])C([O-])(n2ncc3ccccc32)c2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)C1=O 0.000

#13 CC1=C([O-])C([O-])(n2ncc3ccccc32)c2c([cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)C1=O 0.000

#14 CC1=C([O-])C2([O-])C3=C(C=C[CH]4[CH]3[Ru+2]43[CH]4C=Cc5c(cnn52)[CH]43)C1=O 0.000

#15 CC1=C([O-])C2([O-])n3ncc4ccc[cH](->[Ru+2]5<-[cH]6ccc2c([cH]->56)C1=O)c43 0.000

#16 CC1=C([O-])C2([O-])n3ncc4cc[cH]5->[Ru+2](<-[cH]6cccc2c6C1=O)<-[cH]5c43 0.000

#17 CC1=C([O-])C([O-])(n2ncc3ccc[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c32)c2cc... 0.000

#18 CC1=C([O-])C2([O-])n3ncc4ccc[cH](->[Ru+2]5<-[cH]6cc(c2c[cH]->56)C1=O)c43 0.000

#19 CC1=C([O-])C2([O-])n3ncc4c[cH]5->[Ru+2](<-[cH]6cccc2c6C1=O)<-[cH]5cc43 0.000

#20 CC1=C([O-])C([O-])(n2ncc3ccccc32)c2cc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34... 0.000

#21 CC1=C([O-])C([O-])(n2ncc3ccc[cH](->[Ru+2])c32)c2ccccc2C1=O 0.000

#22 CC1=C([O-])C([O-])(n2ncc3cc[cH]4->[Ru+2](<-[cH]5cc(C)ccc5C(C)C)<-[cH]4c32)c2cccc... 0.000

#23 CC1=C([O-])C([O-])(n2ncc3ccccc32)c2c(cc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH... 0.000

#24 CC1=C([O-])C([O-])(n2ncc3ccccc32)c2c(ccc[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]-... 0.000

#25 CC1=C([O-])C2([O-])n3ncc4cc[cH](->[Ru+2]5<-[cH]6ccc2c([cH]->56)C1=O)cc43 0.000

#26 CC1=C([O-])C([O-])(n2ncc3c2cc[cH]2->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]32)c2cccc... 0.000

#27 CC1=C([O-])C([O-])(n2ncc3ccccc32)c2c(cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH... 0.000

#28 CC1=C([O-])C([O-])(n2ncc3ccccc32)c2c[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3c... 0.000

#29 CC1=C([O-])C2([O-])n3ncc4c[cH](->[Ru+2]5<-[cH]6cc(c2c[cH]->56)C1=O)ccc43 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"O": 4, "N": 2}