initial commit

README.md

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-# 3decision_plugin_maestro
+# 3decision Maestro Plugin
+
+A Maestro plugin to search and load structures from the 3decision database.
+
+## Features
+
+- **Search**: Search for structures by keyword, PDB code, target name, or other criteria
+- **Column Filters**: Filter results by any column (supports numeric filters like `<2.0` for resolution)
+- **Projects**: Browse and load structures from your 3decision projects
+- **Transformation Matrices**: Structures from projects are loaded with their alignment transformations
+- **Associated Files**: View and open associated files (CCP4, MTZ, PDB, CIF, etc.)
+- **Metadata**: Structure properties are preserved in the Maestro Project Table
+
+## Installation
+
+1. In Maestro, go to **Scripts > Install Custom Scripts...**
+
+2. Navigate to the `3decision_plugin_maestro` folder and select `threedecision_maestro.py`
+
+3. Click **Install**
+
+4. Restart Maestro
+
+5. The plugin appears in **Scripts > 3decision**
+
+**Note:** The installer automatically copies both `threedecision_maestro.py` and the `threedecision_maestro_dir/` folder containing the plugin files.
+
+## Configuration
+
+1. Open the plugin from **Scripts > 3decision**
+2. Click **Settings**
+3. Enter your 3decision API URL (e.g., `https://your-instance.discngine.cloud`)
+4. Enter your API Key
+5. Click **Test Connection** to verify
+6. Click **Save**
+
+Configuration is saved to `~/.3decision_maestro_config`.
+
+## Usage
+
+### Search Tab
+- Enter a search term and click **Submit**
+- Use the filter fields below the search to narrow results
+- Resolution filter supports: `<2.0`, `>1.5`, `1.5-3.0`, `<=2.0`
+- Select structures and click **Load Selected in Maestro**
+
+### Projects Tab
+- Click **Refresh Projects** to load your projects
+- Click a project to see its structures
+- Use filters to narrow down structures
+- Click **View** to see associated files for a structure
+- Select structures and click **Load Selected Structures**
+
+### Associated Files Tab
+- Shows files for the selected structure (CCP4 maps, MTZ, etc.)
+- **Open in Maestro**: Import structure/map files directly
+- **Download & Open**: Open with system default application
+
+## Loaded Structure Properties
+
+Structures imported into Maestro include these properties:
+- `s_user_3decision_structure_id`
+- `s_user_3decision_external_code`
+- `s_user_3decision_label`
+- `s_user_3decision_source`
+
+## Requirements
+
+- Maestro 2020-1 or later
+- Network access to your 3decision server
+
+## Troubleshooting
+
+**Plugin doesn't appear in Scripts menu:**
+- Restart Maestro after installation
+
+**Connection failed:**
+- Verify your API URL includes `https://`
+- Check that your API key is valid
+- Check network/proxy settings

threedecision_maestro.py

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+#Name: Discngine 3decision
+#Command: pythonrun threedecision_maestro.run_plugin
+"""
+3decision Maestro Plugin
+
+Search and load structures from 3decision database into Maestro.
+"""
+
+__version__ = "1.0"
+_panel = None
+
+
+def run_plugin():
+    """Launch the 3decision plugin panel."""
+    global _panel
+    import sys
+    import os
+
+    # The plugin files are in threedecision_maestro_dir/ next to this script
+    script_dir = os.path.dirname(os.path.abspath(__file__))
+    plugin_dir = os.path.join(script_dir, "threedecision_maestro_dir")
+
+    # Fallback: check if files are in the same directory (development mode)
+    if not os.path.exists(os.path.join(plugin_dir, "gui.py")):
+        plugin_dir = script_dir
+
+    if plugin_dir not in sys.path:
+        sys.path.insert(0, plugin_dir)
+
+    try:
+        from gui import ThreeDecisionPanel
+        _panel = ThreeDecisionPanel.panel(run=True)
+        return _panel
+    except ImportError as e:
+        msg = (
+            f"Failed to load 3decision plugin: {e}\n\n"
+            "The plugin folder must contain: gui.py, api_client.py\n\n"
+            f"Current location: {plugin_dir}"
+        )
+        print(f"ERROR: {msg}")
+        try:
+            from schrodinger.Qt.QtWidgets import QMessageBox
+            QMessageBox.critical(None, "3decision Plugin Error", msg)
+        except ImportError:
+            # QMessageBox not available (running outside Maestro)
+            pass
+        except Exception as ui_error:
+            # Log unexpected errors without crashing
+            print(f"WARNING: Could not display error dialog: {ui_error}")
+        return None
+
+
+def open_panel():
+    """
+    Alternative entry point for opening the panel.
+
+    This can be used from the Maestro Python console:
+        import threedecision_maestro
+        threedecision_maestro.open_panel()
+    """
+    return run_plugin()
+
+
+if __name__ == "__main__":
+    # Allow running the script directly for testing
+    run_plugin()

threedecision_maestro_dir/__init__.py

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+"""
+3decision Maestro Plugin v1.0
+
+A plugin to search and load structures from 3decision database into Maestro.
+"""
+#Name: 3decision
+#Command: pythonrun threedecision_maestro.run_plugin
+
+# Plugin version
+__version__ = "1.0"
+
+def run_plugin():
+    """
+    Launch the 3decision plugin panel.
+    This is the entry point called by Maestro's pythonrun command.
+    """
+    from .gui import ThreeDecisionPanel
+    panel = ThreeDecisionPanel.panel(run=True)
+    return panel