Molecule Viewer - Power BI Custom Visual 📊🧬

A Power BI custom visual that allows users to visualize molecular structure data using the 3Dmol.js viewer.

Colby T. Ford, Ph.D. | Tuple, LLC

Features

• Multiple format support: Load structures in PDB, CIF, MOL2, SDF, XYZ, or Cube format
• File path support: Load structures from URLs or file paths
• Small Multiples Support: Display multiple structures in a grid layout with configurable title positions
• Multiple visualization styles: Choose from Cartoon, Stick, Line, Cross, Sphere, and Surface representations
• Flexible coloring schemes: Color by Chain, Residue, Spectrum, Secondary Structure, or use default colors
• Custom chain colors: Define specific colors for chains A thru F directly in Display Settings
• Surface overlay: Add translucent molecular surfaces with independent color control including custom colors
• Customizable display: Adjust background color, enable auto-rotation, and configure grid layout
• Automatic format detection: Automatically detects structure format (PDB, CIF, etc.)

Installation

1. Download the latest .pbiviz file from the dist/ directory
2. In Power BI Desktop, go to Visualizations pane
3. Click the ... (More options) button and select Import a visual from a file
4. Select the downloaded .pbiviz file
5. The 3Dmol Protein Viewer will appear in your visualizations pane

Usage

Data Requirements

The visual expects a column containing molecular structure data as text strings OR file paths/URLs to structure files. The visual automatically detects whether the value is a URL or structure data. Multiple rows will be displayed as a grid of structures.

1. Add the visual to your report canvas
2. Drag a field containing structure data (string or URL) to the Structure Data data role
3. Optionally, drag a field containing molecule names to the Title data role
4. The structure(s) will be rendered automatically in a grid layout

Supported Formats

• PDB - Protein Data Bank format
• CIF - Crystallographic Information File (mmCIF)
• MOL2 - Tripos MOL2 format
• SDF - Structure Data File
• XYZ - XYZ coordinate format
• Cube - Gaussian Cube format

Formatting Options

Access these settings in the Format pane:

Display Settings

• Protein Style: Choose how the structure is rendered (Cartoon, Stick, Line, Cross, Sphere, Surface)
• Color Scheme: Select coloring method (By Chain, By Residue, Spectrum, Secondary Structure, Default)
• Background Color: Set the viewer background color
• Auto Rotate: Enable/disable automatic rotation of the structure
• Use Custom Chain Colors: Enable custom coloring for individual chains
• Chain A/B/C/D/E/F Color: Color pickers to set specific colors for each chain

Grid Settings

• Columns: Number of columns in the grid (set to 0 for automatic layout based on the number of structures)
• Show Titles: Enable/disable display of molecule titles
• Title Position: Choose where titles appear in each cell (Top Left, Top Center, Top Right, Bottom Left, Bottom Center, Bottom Right)

Surface Settings

• Show Surface: Toggle to overlay a translucent molecular surface on the structure
• Surface Opacity: Adjust the transparency of the surface (0-100%)
• Surface Color Scheme: Select coloring method for the surface (By Chain, By Residue, Spectrum, Secondary Structure, Custom Color, Default)
• Surface Color: Custom color picker for the surface (when Color Scheme is Custom)

Development

Prerequisites

• Node.js (v12 or higher)
• npm
• Power BI Visual Tools: npm install -g powerbi-visuals-tools

Building from Source

# Install dependencies
npm install

# Start development server
npm start

# Package the visual
npm run package

The packaged visual will be available in the dist/ directory.

Dependencies

• 3Dmol.js - Molecular visualization library
• Power BI Visuals API