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Explanatory error messages when using an invalid Impact template #119

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martimunicoy opened this issue Jan 12, 2021 · 0 comments · Fixed by #121
Closed

Explanatory error messages when using an invalid Impact template #119

martimunicoy opened this issue Jan 12, 2021 · 0 comments · Fixed by #121
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enhancement New feature or request

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@martimunicoy
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Description

The method from_impact_template() requires as arguments a Molecule class and the path to the impact template to load. In case the molecule and the impact template do not represent the same chemical entity, the algorithm fails with an unspecific error message.

Solution

Check the match between Molecule representation and the impact template and prompt a specific error message in case they do not match.
@martimunicoy martimunicoy added the enhancement New feature or request label Jan 12, 2021
@laumalo laumalo self-assigned this Jan 13, 2021
@laumalo laumalo linked a pull request Jan 13, 2021 that will close this issue
Enhancements #121
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@laumalo laumalo closed this as completed Jan 13, 2021
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Enhancements martimunicoy/peleffy
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