OpenFreeEnergy / OpenFreeEnergy/openfe
Change ligand and cofactor name in PDB
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- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Dear OpenFE Developers.
Thank you for providing such a useful tool.
We are currently calculating a system that mixes ligands and cofactors, both molecules will have the molecular name UNK in the PDB.
I would like to name the ligand and cofactor, such as LIG and CF1, respectively. Is there a way to do this?
Best Regards.
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
The issue does not identify a file, test, or entry point. Start by locating the PDB-writing path and existing handling of ligand and cofactor names; clarify the desired naming behavior, then add coverage showing that distinct names are preserved for each molecule.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- data
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 42/100