Imbalanced Stoichiometry/ Missing Atom Mapping about rxnmapper

[avaucher]

Hi @JHucker,

You are right, reactions with reactants "consumed" multiple times are not predicted adequately in the current version of rxnmapper. I do not see an easy fix for that, and it would probably require some extended research / trial-and-error to detect this automatically.

Balancing the reactions prior to mapping should work, usually.

Let us know if that doesn't answer your question, and sorry for not being able to provide you with an easy solution.

[JHucker]

Thanks, @avaucher. At present this is sufficient information. However, in future, it would be excellent to see this introduced as a new feature. I will re-raise this in future if I can obtain sufficient justification and more examples including output from other AAM tools re-using reactants.