N-terminal for proline residues during topology creation - Githubissues

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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N-terminal for proline residues during topology creation #152

Closed joaomcteixeira closed 2 years ago

joaomcteixeira commented 3 years ago

@JerryJohnsonLee pointed out that when creating connections between residues the proline residue is not considered for the N-terminal position.

https://github.com/julie-forman-kay-lab/IDPConformerGenerator/blob/c96ea40bae0a37bc355f6a2074ee26e3a9911812/src/idpconfgen/core/build_definitions.py#L225-L226

This is a "bug". I removed PRO from consideration during development to simplify the use cases, but now this needs to be addressed.

@JerryJohnsonLee you are welcomed to give it a push. Otherwise, I will do it later on.

JerryJohnsonLee commented 3 years ago

I will look into the issue and try to fix that.