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ikalvet / heme_binder_diffusion

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no output files in the filtered_structures folder #10

Closed aaaaaaaaa21-code closed 2 months ago

aaaaaaaaa21-code commented 2 months ago

Hello,

When I run the Analyzing diffusion outputs module, the diffusion_analysis.sc file is generated correctly. However, there are no output files in the filtered_structures folder. Does this mean that no good structures were filtered out? But I am just using 7o2g as an example.

Thank you!

ikalvet commented 2 months ago

Hi! There is indeed a solid chance that none of the diffusion outputs ended up satisfying the filtering criteria. The "diffusion_analysis.sc" file contents can give you an idea where most designs might be failing. Also if you run the analysis with "--analyze" flag, then the script will not perform any filtering for you and can give a better understanding of the distribution of metrics (i.e. all scaffolds are scored for all metrics).

aaaaaaaaa21-code commented 2 months ago

Hi! There is indeed a solid chance that none of the diffusion outputs ended up satisfying the filtering criteria. The "diffusion_analysis.sc" file contents can give you an idea where most designs might be failing. Also if you run the analysis with "--analyze" flag, then the script will not perform any filtering for you and can give a better understanding of the distribution of metrics (i.e. all scaffolds are scored for all metrics).

Thank you for your answer, I have solved the problem!