Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Amino Acid Geometry + Protein Builder #4

Open
ayushkarnawat opened this issue Nov 12, 2019 · 2 comments
Open

Amino Acid Geometry + Protein Builder #4

ayushkarnawat opened this issue Nov 12, 2019 · 2 comments
Labels
documentation Improvements or additions to documentation enhancement Improvement to existing feature or code wontfix This will not be worked on

Comments

@ayushkarnawat
Copy link
Owner

ayushkarnawat commented Nov 12, 2019

For each of the amino acids, we currently define the geometries within each class. This leads to a lot of repetitive parameters being defined in each of the __init__ definitions.

Rather, we should have a geometry.json file that stores all the default geometry information for each amino acid. This way, we can have a single class that handles parsing the data so that the geometry information (i.e. bond lengths, angles, and dihedral angles) can be properly instantiated for each class.

@ayushkarnawat ayushkarnawat added the enhancement Improvement to existing feature or code label Nov 12, 2019
@ayushkarnawat
Copy link
Owner Author

ayushkarnawat commented Nov 13, 2019

The implementation for building up the protein (from individual geometries) seems quite hacked together.

  1. Inadequate documentation
  2. No mathematical explanation for how new XYZ coordinates are computed

The following files/functions need to be refactored for robust performance:

  1. Refactor how the Residue + Atom objects are created from the default geometries
  2. Ability to both add and remove residues when creating PDB structure (currently we are only able to modify residues)

@ayushkarnawat ayushkarnawat added the documentation Improvements or additions to documentation label Nov 13, 2019
@ayushkarnawat
Copy link
Owner Author

ayushkarnawat commented Nov 21, 2019

Will not be updated/fixed in the near future, as we are now using PyMol's mutagenesis wizard (though the python wrapper) to mutate the sequences. See #9 for more details.

@ayushkarnawat ayushkarnawat added the wontfix This will not be worked on label Nov 21, 2019
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
documentation Improvements or additions to documentation enhancement Improvement to existing feature or code wontfix This will not be worked on
Projects
None yet
Development

No branches or pull requests

1 participant