Changelogs » Chemml

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Here is the list of new additions:
  - local atom and bond features for graph convolutional networks
  - multiprocessing for local features, coulomb matrix and bag of bonds
  - multiobjective genetic algorithm
  These are significant additions that pave the way for upcoming descriptors, which support multiprocessing as well >>> deserves incrementing major beta version to v0.6 >>> more is coming in v0.6.x :)


- debugged the header issue with bag_of_bonds descriptors.
  - build is finally passed and tested on different platforms + added new installation instructions.


Fixed access to the static files in the datasets directory.


This is the 5th beta release so far.
  The 0.4.* versions are written in Python 2 and include chemml wrapper.
  The 0.5.0 version is compatible with Python 2 and 3.
  The 0.5.1-2 versions are only compatible with Python 3. We decided to phase out the support for Python 2.
  The 0.5.2 version provides efficient molecular descriptor implementations that only accept the built-in Molecule object as input.