RosettaCommons / RosettaCommons/atomworks
Update `AtomArrayPlus` to natively support entry-level data
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- Dominant language
- Python
- Stars
- 446
- Forks
- 52
- PR merge metrics
- No merged PRs in 30d
Description
It would be convenient to use AtomArrayPlus as a unified molecular representation without needing to be concerned with passing around a dictionary.
For example, upon loading a structure with AtomWorks, one could store information such as the resolution, pH, etc. directly within the AtomArrayPlus; annotations may then also be provided at the entry (and perhaps later, chain-) level.
These entry-level annotations should only support basic types and should be CIF-writable
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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
Start by locating AtomArrayPlus and the structure-loading path in AtomWorks, then review how entry metadata is currently passed through dictionaries. Define the supported basic annotation types and CIF serialization behavior for entry-level data, including whether chain-level annotations are in scope; done means the unified representation can store and write the agreed annotations.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- bioinformatics
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100