qubodock

Name	qubodock JSON
Version	0.1.1 JSON
	download
home_page	None
Summary	QUBO docking tools (build J, solve, align, rmsd, apply R,t).
upload_time	2025-08-16 14:37:04
maintainer	None
docs_url	None
author	Pei-Kun Yang
requires_python	>=3.8
license	MIT License
keywords	qubo docking pytorch computational-chemistry
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            # qubodock 0.5.6

Silent CLIs for QUBO docking pipeline.

## Commands
- `qubodock-buildj protein.pdb [options]` → write `j.txt` and `grid_points.txt`
- `qubodock-solve j.txt [options]` → write `solution_bits.txt` (+ optional `active_points.txt`) and `<out>.time.txt`
- `qubodock-align ligand.pdb active_points.txt protein.pdb [options]` → write `placements.txt` and `<placements-out>.time.txt`
- `qubodock-rmsd placements.txt ligand_model.pdb ligand_exp.pdb [options]` → write `placements_rmsd.txt` (sorted ascending by default)
- `qubodock-applyrt ligand_model.pdb placements(_rmsd).txt --pose-index K --out pose_K.pdb` → write transformed ligand

All tools are **silent (no stdout)**; errors only go to stderr.

See `--help` on each command for full list of options and defaults.

            

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