Biotransformer: error from having mixtures as input

[ElliottJP]

Biotransformer outputs misaligned - errors with e.g. random " additions.
Galaxy history: https://umsa.cerit-sc.cz/u/elliott/h/columbiabootcamp2

[xtrojak]

@ElliottJP the actual error seems to be caused by incorrect input:

...
Working on compound: [Na+].[Na+].NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P](O)(=O)O[P](O)([O-])=O)[C@@H](O)[C@H]2O
ERROR: Input compound cannot be a mixture.

[hechth]

@ElliottJP seems like biotransformer would also require removing salts from the inputs?

[hechth]

This should be discussed with the package developers.

[hechth]

We agreed that this issue should be reported upstream and will not be fixed on this side with regard to havign mixtures in the list of SMILES. This will be solved separately.

We will investigate the output misalignment in this issue only and report the error upstream.

biotransformer_outputs.zip

[hechth]

xref for mixture filtering: #430