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julie-forman-kay-lab / IDPConformerGenerator

Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space
https://idpconformergenerator.readthedocs.io/
Apache License 2.0
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Represent energy calculations and flags as a per residue value #124

Open SeanR22 opened 3 years ago

SeanR22 commented 3 years ago

Right now the energy values and thresholds are represented as a sum of the energy for an entire conformer. It would be easier for a user to scale thresholds for "good" or "bad" conformers to different sequence lengths if this was represented as a per residue value. I'll provide a figure shortly to show how the energies of the generated conformers correlates with sequence length.

joaomcteixeira commented 3 years ago

Hi Sean, That is a very good point. If you can provide some figures and analysis on this I will look forward implementing it.