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lhasa-ligand-builder

v0.1.0

Published

Mooren's ligand builder: React + WebAssembly version of Layla - Coot's ligand builder

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heptagonomegaheptagonomega

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Readme

LhasaReact

Moorhen's frontend for Lhasa - web version of Coot's ligand builder

Installation / embedding

NPM package is coming soon. Before that happens, you have to do the build yourself.

How to build and run

LhasaReact can be used standalone, outside of Moorhen.

Lhasa is part of Coot and you need to compile the C++ WebAssembly module first.

NOTE: All build scripts are Unix scripts. On Windows, you might need to use WSL or MinGW's shell (if it works with Emscripten?)

Building WebAssembly module

Tools you will need

  • Emscripten
  • meson
  • curl, tar, etc.

Clone the Coot repo and go to lhasa/.

The build procedure is very much like Moorhen's:

  • Run get_sources (download C++ dependencies)
  • Run initial_build.sh to build all the necessary dependencies using Emscripten
  • Run build_lhasa.sh to build Lhasa WebAssembly module
  • Copy lhasa.js, lhasa.worker.js (if it exists) and lhasa.wasm from Coot/lhasa/lhbuild/ to LhasaReact/public

Running LhasaReact

After you had built and copied the WebAssembly module, you can launch LhasaReact (you'll need Node.JS / npm):

  • Get JS dependencies: npm install
  • Run npx vite serve
  • Done!