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Fix (or separate) script for analysing systems when boostrapping fails #140

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IAlibay opened this issue Sep 2, 2024 · 1 comment
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@IAlibay
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IAlibay commented Sep 2, 2024

When you have too few ligands available, calculation of correlation metrics in cinnabar will fail, see: OpenFreeEnergy/cinnabar#124

The easy fix here is to avoid calculating correlation metrics when this happens.

We should ammend the plotting script to optionally skip calculating these metrics, or if necessary provide a separate script.

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IAlibay commented Sep 2, 2024

Here is the alternative plotting script we used in these cases.

plot_results.zip

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