SMILES Drawer

The Labii SMILES Drawer widget parses SMILES notation and quickly draws even complex molecules (including stereochemistry and bridged rings) as lightweight SVG graphics.

Overview

The Labii SMILES Drawer widget leverages the open-source SmilesDrawer JavaScript library from the Reymond group (MIT-licensed) to render 2D molecular diagrams directly from SMILES strings in-browser. This widget parses SMILES notation client-side—without any server interaction or heavy dependencies—and quickly draws even complex molecules (including stereochemistry and bridged rings) as lightweight SVG graphics. It’s ideal for integrating chemical structure visualizations into Labii’s ELN, inventory, or reporting modules, especially in secure or offline environments. Its speed and efficiency enable rendering thousands of structures per page load, ensuring seamless performance across many devices

Use Cases

• Visualize SMILES Strings: Instantly convert and display SMILES-encoded molecules as 2D structures for clarity and readability.

• Inventory and Compound Management: Automatically render chemical structures from stored SMILES data in compound libraries or inventory records.

• Lightweight and Fast: Ideal for secure, offline, or low-resource environments where client-side rendering is preferred over external services.

Settings

To display the chemical structure, input the SMILES notation and customize the display height.

• SMILES

• Height

Interface

The SMILES Drawer interface is a comprehensive tool designed for chemists and researchers who work with chemical structures. This interface provides several key features that enhance the user experience and functionality:

• Chemical Structure Display: At the heart of the interface is the chemical structure display. This component allows users to view detailed representations of chemical compounds in a clear and precise manner. Users can interact with the displayed structure to better understand its composition and properties.

• AI Prompt Input Box: Integrated within the interface is an AI prompt input box. This feature allows users to generate chemical structures using artificial intelligence. By simply entering specific criteria or prompts, users can leverage AI capabilities to visualize potential chemical structures, aiding in research and discovery.

• Edit Button for SMILES String: The interface includes an edit button specifically designed for inputting and modifying SMILES strings. SMILES (Simplified Molecular Input Line Entry System) is a notation system that provides a way to represent a chemical structure in text format. This tool facilitates the easy editing and updating of SMILES strings, streamlining the process of chemical data entry.

• Substructure Search Functionality: An essential component of the interface is its substructure search capability. This function allows users to search for specific substructures within larger chemical compounds. By identifying common motifs or fragments, researchers can explore chemical relationships and potential functional groups within complex molecules.

• Similarity Search: Complementing the substructure search is the similarity search feature. This allows users to find chemical compounds that are similar in structure or composition to a given input. By ranking compounds based on structural similarities, users can quickly identify compounds that may share similar properties or functions.

Overall, the SMILES Drawer interface is a powerful tool that combines visualization, editing, and search functionalities critical for chemical research and analysis. Each component is designed to work seamlessly together, providing users with an intuitive and efficient experience when working with chemical data.

Generating chemical structure with AI

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Substructure search

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Similarity search

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