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Misleading message about the number of bond outliers #59

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aozalevsky opened this issue Jul 28, 2022 · 2 comments
Open

Misleading message about the number of bond outliers #59

aozalevsky opened this issue Jul 28, 2022 · 2 comments
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@aozalevsky
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Even if no outliers were detected (which means that everything is ok), the following message is printed:

Standard geometry: bond outliers[?]
Bond length outliers can not be evaluated for this model

Also incorrect formatting for the number of angle outliers:

Standard geometry: angle outliers[?]
There are 628 angle outliers in this entry (62800.0% of all angles). A summary is provided below, and a detailed list of outliers can be found

To be fixed here

Entries for testing: 9, 55, 141

After the fix all reports have to be updated.

@aozalevsky aozalevsky added the bug Something isn't working label Jul 28, 2022
@aozalevsky aozalevsky self-assigned this Jul 28, 2022
aozalevsky added a commit that referenced this issue Mar 12, 2024
@aozalevsky
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Sometimes it's not possible to reliably detect the total number of bonds from the molprobity output. I'm trying to figure out what triggers the difference in the output. In the meantime, this is a temporary workaround that doesn't calculate the percentage if we don't get the total number of angles.

@aozalevsky
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Addressed in v2.0, keeping open until the merge.

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