OpenFreeEnergy / OpenFreeEnergy/openfe
Konnektor Cli Integration
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- Dominant language
- Python
- Stars
- 332
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
This is about, after Integrating Konnektor to OpenFE, it would be good to give users access to change the NetworkPlanning algorithm using the CLI.
depends on: #249
Todo:
- Make settings injectable for Konnektor functionality (similar to the Kartograf stuff)
- Concat / Append Molecules to an existing alchemical network from
plan-rbfe
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
Start by reviewing the existing Kartograf settings approach and the plan-rbfe CLI entry point, after checking dependency #249. Trace how Konnektor settings are currently provided and how alchemical networks are extended. Done means Konnektor settings are injectable and plan-rbfe can concatenate or append molecules to an existing network.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- cli
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100