Releases: rowansci/rowan-python
Releases · rowansci/rowan-python
Release list
Use stjames objects
Instead of creating workflows using dictionaries, use the respective stjames objects. This makes for better workflow validation.
Update Protein Create
Allows for proteins to be uploaded or created via PDB ID with or without specifying a project. If no project is specified, the protein will be created in the user's default project.
Update docs
Add projects
Rowan now has a concept of projects which contain the rowan folder structure. Projects are a tool to organize your work.
list_workflows() fix
Fix bug that was causing pydantic errors for list_workflows()
Bug fixes
- Fukui solvent settings fix
- Fukui documentation fix
- Conformer serach typo fix
Minor improvements
- Add examples for more advanced API usage
- Add macropka function
API v2
- Shift from class methods to a mix of functions and classes
- First-class functions for workflows
- Structured outputs
- Cofolding available
- Proteins available