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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Automatic sampling of single residues if not defined by the user #184

Closed joaomcteixeira closed 2 years ago

joaomcteixeira commented 2 years ago

Currently, IDPConfGen samples only the chunks defined by the user, meaning that if the user does not select sampling for single residues, idpconfgen may break when there is only the last residue is missing.

When the user does not select chunks of size one, idpconfgen should still add to the building dictionary the possibility to sample single residues in loops. This has no warm to the sampling scheme because these single residue chunks will only be selected if really needed by the builder, that is in the case of the last residue or if no other chunk is available, which is not happening from a normal database.