Support selected flexible receptor residues in the Vina adapter
Nobody has claimed this yet.
Assessment
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Newbie friendliness
- 55/100
Research direction
Start with devguide/pending_proposals/support_selected_flexible_receptor_residues_in_the_vina_adapter.md, then locate the current Python Vina adapter and its MolSysMT projection calls. Trace how rigid receptor data, residue-to-pose mapping, and protocol provenance are handled. Done means selected flexible residues produce paired rigid/flexible PDBQT inputs accepted by Vina while preserving the requested mapping and provenance.
Written by the indexing model from the issue text.
Description
What — Run a Vina protocol with explicitly selected flexible receptor residues.
How — Request paired rigid/flexible PDBQT projections from MolSysMT, pass both to Vina, and retain residue-to-pose mapping and protocol provenance.
Why — Vina supports a separate flexible receptor file, while the current adapter advertises rigid receptor only.
Record — devguide/pending_proposals/support_selected_flexible_receptor_residues_in_the_vina_adapter.md
Related — uibcdf/dockingmt#3
- Dominant language
- Python
- Stars
- 1
- Forks
- 0
- Avg merge
- 30m
- Merged PRs (30d)
- 1
Getting set up
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First steps
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- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
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