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

Pepteditor: Replace MCOORD with an all-purpose atom/molecule addition feature. #246

Open
primaryodors opened this issue May 16, 2023 · 0 comments
Labels
enhancement New feature or request. medium priority This should be made working as soon as time permits.

Comments

@primaryodors
Copy link
Owner

Create a new feature in Pepteditor that can add an atom or molecule represented by any SDF file or any SMILES string to the protein, docking it in place near specified residues.

Make sure it can coordinate metal ions.

Give it also the ability to make covalent bonds to the protein, e.g. an aldehyde and a lysine residue to form a Schiff base. Can test using bovine rhodopsin (btRHO) and 11-cis retinal.

Once this is in place, add a deprecated notice to the MCOORD feature and recommend using the new feature in its place.

@primaryodors primaryodors added enhancement New feature or request. high priority Above average priority. labels May 16, 2023
@primaryodors primaryodors added medium priority This should be made working as soon as time permits. and removed high priority Above average priority. labels May 29, 2023
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement New feature or request. medium priority This should be made working as soon as time permits.
Projects
None yet
Development

No branches or pull requests

2 participants