Nano-cat

Latest version: v0.7.2

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0.8.8

*****
* Fixed a bug where ligands weren't properly rotated when
using ``optional.ligand.optimize = False``.
* Added tests for ``CAT.utils.SetAttr``.

0.8.7

*****
* Replaced ``print()`` calls with ``logger.warning()`` in all dye-related functions.
* Added a recipe for calculating the synthetic accessibility score (SAS)
as adapted from `MolGAN <https://github.com/nicola-decao/MolGAN>`_.

0.8.6

*****
* Added documentation for the new Nano-CAT ``multi_ligand_job()`` recipe.

0.8.5

*****
* Version bump.

0.8.4

*****
* Turned the ``dye`` functionality into a recipe in ``CAT.recipes``.

0.8.3

*****
* Merged all features from the ``dye`` branch into the master.
* Fixed an issue where custom forcefield settings are not properly parsed:
https://github.com/nlesc-nano/CAT/pull/99.
* Added a try/except clause for job hashing in case rerun prevention is disabled:
https://github.com/nlesc-nano/CAT/pull/98.
* Added new recipes to the documentation:
https://github.com/nlesc-nano/CAT/pull/95 & https://github.com/nlesc-nano/CAT/pull/96.
* Fixed an issue where creating an object array would unpack a Molecule into Atoms:
https://github.com/nlesc-nano/CAT/pull/94.
* Raise an Exception when failing to identify any atoms:
https://github.com/nlesc-nano/CAT/pull/93.

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