Skip to content

fix: preserve CTER and NTER residue names#461

Open
nightcityblade wants to merge 1 commit into
Electrostatics:mainfrom
nightcityblade:fix/issue-454
Open

fix: preserve CTER and NTER residue names#461
nightcityblade wants to merge 1 commit into
Electrostatics:mainfrom
nightcityblade:fix/issue-454

Conversation

@nightcityblade
Copy link
Copy Markdown

Fixes #454

Summary

  • preserve explicit CTER and NTER terminal names from force field output
  • keep stripping the C/N prefix for protonated residue names like CGLU and NHIS
  • add a regression test covering both terminal-name preservation and prefix stripping

Testing

  • python -m pytest tests/core_test.py -k "terminal_forcefield_names_preserve_termini or protonated_terminals" -q
  • python -m ruff check --config ruff_essential.toml pdb2pqr/biomolecule.py tests/core_test.py

@sobolevnrm
Copy link
Copy Markdown
Member

Hi @nightcityblade -- thanks for submitting this. Can you please fix the linting errors so the tests pass? Thanks!

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

A bug renaming termini by mistake

2 participants