README

A Laravel Livewire component for 3D molecular visualization powered by 3DMol.js

Features

• 🧪 Multiple input formats: SMILES, InChI, PDB ID, PubChem CID, or raw SDF data
• 🎨 Multiple visualization styles: stick, sphere, cartoon, line, ball-and-stick
• 🔄 Three display modes: interactive, rotating, static
• ⚡ Reactive updates with Livewire
• 🎯 Automatic 3D coordinate generation from SMILES/InChI

Requirements

• PHP 8.2+
• Laravel 11, 12, or 13
• Livewire 4.x (requires Laravel 11+)
• Alpine.js (included with Livewire)

Installation

composer require georgebuilds/livewire-molecule

Optionally publish the config file:

php artisan vendor:publish --tag=molecule-config

Usage

Basic Usage

{{-- From SMILES notation --}}
<livewire:molecule smiles="CCO" />

{{-- From PDB ID --}}
<livewire:molecule pdb="1CRN" />

{{-- From PubChem CID --}}
<livewire:molecule pubchem-cid="2244" />

{{-- From InChI --}}
<livewire:molecule inchi="InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3" />

{{-- From raw SDF data --}}
<livewire:molecule :sdf="$sdfContent" />

Display Modes

{{-- Interactive (default) - user can rotate/zoom --}}
<livewire:molecule smiles="CCO" mode="interactive" />

{{-- Rotating - auto-rotates on Y axis --}}
<livewire:molecule smiles="CCO" mode="rotating" />

{{-- Static - no interaction --}}
<livewire:molecule smiles="CCO" mode="static" />

Visualization Styles

<livewire:molecule smiles="CCO" style="stick" />
<livewire:molecule smiles="CCO" style="sphere" />
<livewire:molecule smiles="CCO" style="ball-and-stick" />
<livewire:molecule smiles="CCO" style="cartoon" /> {{-- Best for proteins --}}
<livewire:molecule smiles="CCO" style="line" />

Customizing Appearance

<livewire:molecule
    smiles="c1ccccc1"
    mode="interactive"
    style="ball-and-stick"
    background-color="#1a1a2e"
    width="500px"
    height="400px"
/>

Advanced 3Dmol Options

Pass additional 3Dmol.js options through the Livewire wrapper:

<livewire:molecule
    smiles="CCO"
    :viewer-options="['backgroundAlpha' => 0.0, 'disableFog' => true]"
    :model-options="['keepH' => true]"
    :style-options="['stick' => ['radius' => 0.2]]"
/>

Reactive Updates

The component reacts to property changes:

<div x-data="{ currentSmiles: 'CCO' }">
    <select x-model="currentSmiles">
        <option value="CCO">Ethanol</option>
        <option value="CC(=O)O">Acetic Acid</option>
        <option value="c1ccccc1">Benzene</option>
    </select>

    <livewire:molecule :smiles="$currentSmiles" />
</div>

Configuration

// config/livewire-molecule.php

return [
    // Default background color
    'default_background' => '#ffffff',

    // HTTP timeout for external APIs (seconds)
    'timeout' => 10,

    // Default 3Dmol.js options
    'viewer_options' => [],
    'model_options' => [],
    'style_options' => [],

    // Cache settings for resolved molecules
    'cache' => [
        'enabled' => true,
        'ttl' => 60 * 60 * 24, // 24 hours
        'prefix' => 'molecule_',
    ],
];

Input Format Priority

When multiple identifiers are provided, the component uses this priority:

1. sdf (raw data, no API call needed)
2. pdb (fetches from RCSB PDB)
3. pubchem-cid (fetches from PubChem)
4. smiles (converts via NCI CACTUS)
5. inchi (converts via NCI CACTUS)

External APIs Used

This package relies on these free public APIs for structure retrieval and conversion:

For production use with high traffic, consider implementing your own conversion service or caching aggressively.

Troubleshooting

"Failed to convert SMILES to 3D structure"

• Verify the SMILES string is valid
• The NCI CACTUS service may be temporarily unavailable
• Some complex molecules may fail to convert

Molecule appears blank

• Check browser console for JavaScript errors
• Ensure 3DMol.js is loading (check Network tab)
• Verify the molecule data is being resolved (check $moleculeData property)

"Cannot connect to [API]" or blank molecule in production

This package requires outbound HTTP access to external APIs for SMILES/InChI conversion and PubChem/PDB data fetching.

Laravel Vapor: Enable outbound HTTP in your vapor.yml:

id: your-project-id
name: your-project-name
environments:
  production:
    egress: true  # Enable outbound HTTP

Other platforms: Ensure your server/firewall allows outbound HTTPS to:

• cactus.nci.nih.gov (SMILES/InChI conversion)
• pubchem.ncbi.nlm.nih.gov (PubChem data)
• files.rcsb.org (PDB structures)
• 3dmol.csb.pitt.edu (3DMol.js CDN)

Workaround: Use raw SDF/PDB data instead of SMILES/PubChem CIDs to avoid external API calls:

<livewire:molecule :sdf="$sdfData" />

Upgrade Guide (v1 → v2)

v2 renames the publishable config file and config key.

1. Republish config:

php artisan vendor:publish --tag=molecule-config

1. Update config usage:

• File moved from config/molecule.php to config/livewire-molecule.php
• Config key changed from molecule to livewire-molecule

If you referenced config values in your app, update:

// v1
config('molecule.default_background');

// v2
config('livewire-molecule.default_background');

Local Development

To preview the component in a real browser while working on the package:

composer serve

Then open http://localhost:8000 to see a live demo page with multiple molecule examples rendered using the actual component.

Testing

composer test

Acknowledgments

• 3DMol.js - BSD-3-Clause licensed molecular viewer
• NCI CACTUS - Chemical structure conversion service
• PubChem - Chemical compound database

License

MIT License. See LICENSE for details.

This package includes 3DMol.js which is licensed under BSD-3-Clause.