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@ryan-gdm ryan-gdm commented Aug 9, 2025

Makes the project easier to build and test, and cleans up old/native code paths that we’re not shipping:

  1. Adds a Docker build for quick and easy wheel builds.
  2. Adds a quick Python parity test to compare our descriptors with another Mordred implementation.
  3. Removes the RDKit C++ port from this repo (already have an upstream branch for that work).

@ryan-gdm ryan-gdm changed the title refactor: cleaned up docker build refactor: dockerized wheel build + fast-build script, quick Mordred test, remove in-repo RDKit port Aug 9, 2025
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