CHANGELOG

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CHANGELOG
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HiMap
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- Added feature to doing clustering of ligand series in clustering.py
- Created utils.py for graph optimization needs
- Added python graph optimization controls in optimal.py
- Added R Statistical enging for graph optimization in optimal_design.R	
- Edited __init__.py to handle imports of optimization modules


2.0.0
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- Breaking changes: replaced usage of argparse.Namespace as input to class inits (e.g. MCS) in favour of dicts.
- Renamed various dunderscore variables to single underscore
- Fixed bug in explicit hydrogen atom mappings
- Rewrote tests in pytest, using fixtures to iterate over cases
- Added regression tests for MCS class


1.0.0
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- added versioning
- support for python 3.5 and networkx2
- improved visualisation of output networks
- better enforcement of PEP8 style python
- no longer support for python 2.7

0.0.x
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Internal Alpha version
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- Basic functionality of preparing a Perturbation map for alchemical free energy calculations