Analysis scripts for bioarxiv #38
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…plotting before comparing ensembles
…ores light atoms now#
…dated workflow running
… into jgreer/het_metrics
…ontents of workflow pkl file(s)
…ment the CES, DRES and maybe HES. Possibly also JS on conformation indices in future
…kl and plot heatmap with labels. Next step is testing scripts
…up to 1000 conformations via MD to MD. Next step is testing with latent-space-derived clustering workflows. Then test MD vs latent. Then scale up clustering workflow implementations. Which itself will scale up JS-d tests
…ODO for latent clustering output plot which has useless labels. Next will fix hetenseble when applied to latent-space-derived ensembles which is failing due to assertion of length 1 in het_ensemblecomparison.py
…ty for removing hydrogens from conformation files
…xt will functionise and add as option for analysis utils
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Includes analysis scripts for bioarxiv v1 paper, heterogeneous latent space exploration scripts (still in progress) and readthedocs skeleton.