Feature Request: export mapping file for the Molecular prototropy screening about crest HOT 3 CLOSED

For the initial sorting this is now implemented and will be printed out in the beginning (if there is a change in the atom sorting, that is), but not for each individual protonated or deprotonated structure.
For protonated structures in CREST this is trivial because the new proton is always appended to the list of atoms, but for deprotonated structures the order of H atoms might change again and needs to be mapped across the energetic sorting. The list of heavy atoms is unchanged and mapped correctly for all deprotomers, however.
I will try to update this functionality, but for now at least the initial mapping should help.

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@pprcht Thank you for the explanation. My major problem at this stage is the tautomer, where the hydrogens are kind of shuffled during the course.

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This issue had no activity for 6 months. It will be closed in 1 week unless there is some new activity.

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