Integrating iNMR with Open Babel

iNMR can work in synergy with Open Babel, the open-source chemistry toolbox. This integration significantly expands the capabilities of iNMR, allowing it to handle a vast array of chemical file formats and automate the indexing of molecular metadata.

Key Advantages

Universal Format Support: You can paste, into an iNMR spectrum, files in any format recognized by Open Babel (e.g., ChemDraw, Molfile, XYZ, etc.).
Direct Paste from ChemDraw: You can simply copy a structure from ChemDraw and paste it directly onto your spectrum.
Automatic Metadata Import: When pasting a structure, iNMR automatically imports critical information such as the SMILES string, molecular weight, and molecular formula.
Finder Integration: Once the spectrum is saved, this metadata is visible in the macOS Finder. Just use the command File > Get Info (Cmd-I) to see the chemical details embedded in the file.
Searchability: These details are indexed by Spotlight, enabling you to search for your spectra based on chemical formula or SMILES directly from the OS.
Enhanced Previews: The same information is accessible to QuickLook, providing a rich preview of the document without opening the application. You can learn more about how iNMR utilizes these macOS technologies in our articles on molecular metadata and cost-effective workflows.

Molecular Info in Finder

Installation Guide

To enable these features, you need to install Open Babel on your Mac. The most efficient way to do this is via Homebrew.

1. Install Homebrew

If you don't have Homebrew installed, open the Terminal application (found in /Applications/Utilities/) and paste the following command:

/bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/HEAD/install.sh)"

Follow the on-screen instructions to complete the setup.

2. Install Open Babel

Once Homebrew is ready, installing Open Babel is a single command away. In the Terminal, type:

brew install open-babel

After the installation is complete, iNMR will automatically detect Open Babel, and you can immediately start enjoying the benefits of this integration.

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