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Releases: NVIDIA-Digital-Bio/cuik-molmaker

v0.2

05 Nov 00:27

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Release version 0.2. Major feature updates:

  • Enabled building cuik-molmaker against RDKit from PyPI
  • Removed dependency on PyTorch and simplified support matrix
  • Enabled Multi-OS support: Windows, MacOS, and Linux
  • Enabled conda-forge support

v0.1

09 Oct 21:26

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cuik-molmaker release v0.1
This is the first release of cuik-molmaker. This release include the following features:

  1. Atom features and bond features in implemented in C++
  2. Single and batched featurization of SMILES strings
  3. Ability to control how SMILES is parsed and how features are rendered