How nyelidl/anyone-docking works
Anyone Can Dock is a molecular-docking product with browser/local interfaces and documented CLI and Colab workflows. Users prepare a receptor and docking box, choose a docking mode, then inspect and export poses and analyses. The sampled sources establish the Streamlit-to-computation boundary and several supporting modules; other documented capabilities are represented at the broader core-module level because their implementation was not sampled. The many numbered files under st appear to be app copies, so they are not modeled as separate runtime stages.
Main entry points: core.py Docking computation · app.py Browser interface · redock_ui.py Redock interface · shared_receptor.py Shared receptor state
Components 23
User interfaces
- Browser interface
app.py - Local interface
app_st.py - CLI workflow
core.py - Colab workflow
core.py
Structure preparation
- Receptor preparation
core.py - Ligand preparation
pKaNET.py - Heme handling
heme_state.py
Docking workflows
- Docking computation
core.py - Single and batch
core.py - Co-docking
simultaneous_ui.py - Redock interface
redock_ui.py - Redock workflow
redock_workflow.py - Flexibility controls
flexible_ui.py - Flexible docking
flexible_docking.py
Results and analysis
- Pose visualization
app.py - Interaction analysis
core.py - Molecular properties
core.py - Exports and results
core.py
Shared support
- Shared receptor state
shared_receptor.py - Pocket completeness
pocket_completeness.py
Other components
- Docking user
- PubChem
- Vina engine
Connections 26
- Docking user → Browser interface: uses
- Docking user → Local interface: uses
- Docking user → CLI workflow: uses
- Docking user → Colab workflow: uses
- Browser interface → Docking computation: delegates computation
app.py - Local interface → Docking computation: uses core
app_st.py - Docking computation → Receptor preparation: prepares receptor
core.py - Docking computation → Ligand preparation: prepares ligand
- Docking computation → Single and batch: runs docking
core.py - Docking computation → Vina engine: invokes engine
- Browser interface → Shared receptor state: uses shared state
app.py - Browser interface → Co-docking: uses workflow
app.py - Browser interface → Redock interface: uses workflow
app.py - Redock interface → Redock workflow: calls inspection
redock_ui.py - Redock interface → Pocket completeness: assesses pocket
redock_ui.py - Shared receptor state → Redock workflow: inspects ligand
shared_receptor.py - Shared receptor state → Pocket completeness: assesses missing residues
shared_receptor.py - Browser interface → Flexibility controls: uses controls
app.py - Flexibility controls → Flexible docking: reads metadata
flexible_ui.py - Browser interface → Heme handling: uses state
- Browser interface → Pose visualization: renders poses
app.py - Docking computation → Interaction analysis: supports analysis
core.py - Docking computation → Molecular properties: supports descriptors
core.py - Docking computation → Exports and results: produces outputs
core.py - Co-docking → Vina engine: joint search
- Docking user → PubChem: searches compounds