After several months, I'm finally sharing the first pre-release of Emacs Indigo, a native #Emacs module that brings the #Indigo #cheminformatics library to Emacs #Lisp.
It's now at a point where the core functionality is solid enough to share. (1/7)
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The package provides Emacs Lisp bindings through a native C module.
You can work with molecules directly in Emacs: load structures, convert formats (SMILES, MOL, CML), calculate properties, perform substructure matching, and render visualizations (both in PNG and SVG, yes). (2/7)
Memory management is handled automatically through `indigo-let*`, a resource management macro that takes care of cleanup when working with persistent molecule handles
(3/7)
Current implementation of Emacs Indigo provides:
- Core molecular operations (properties, calculations, format conversions)
- Iterator system for structure traversal (atoms, bonds, rings, stereocenters)
- Rendering and visualization (SVG, PNG output)
- Reaction handling and atom mapping
- Format support: SMILES, MOL, CML, reaction SMILES
(4/7)
The installation aspect of Emacs Indigo was a key focus: finally, I reduced it to a simple one-liner that only requires GCC/Make and an Emacs installation with module support.
The build system handles Indigo dependencies automatically (on Linux, at least). (5/7)
I'm currently working on a lazy stream abstraction for idiomatic iterator handling, avoiding the need to eagerly copy results into temporary Emacs lists.
I can't wait to show the results, to be honest. (6/7)
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