Changelog

This project adheres to semantic versioning.

This changelog only captures changes to the python bindings. For detailed changes to the underlying C++ library, see the repository’s CHANGELOG.rst.

1.2.1

No Python-specific changes

1.2.0

No Python-specific changes

1.0.0 - 2020-01-23

Added

  • Doctested examples

  • Pickle support for Molecule using serialization

  • Experimental library-internal SMILES parser in io.experimental

  • Molecule instances integrate nicely with notebooks using _repr_svg_

  • __repr__ members for Molecule, Graph and StereopermutatorList

  • Improved __init__.py to allow wild imports

  • setup.py correctly installs as platlib

Changed

  • The interpret family of functions was renamed molecules and moved to a new submodule interpret in lieu of the addition of very similar functions that yield only Graph instances without constructing Molecule instances.

  • The following member functions of AtomStereopermutator and BondStereopermutator are now properties:

    • assigned

    • index_of_permutation

    • num_assignments

    • num_stereopermutations

  • The member functions N and B of Graph are now properties