- Added documentation on how to install development version from GitHub. - Simplified set of functions that interfaces with Open Babel. - Added default output formats configuration file. - Generalized functions that create ``CTfile`` objects to accept both ``InChI`` and ``SMILES``. - Added API functions module. - Added functionality to annotate `Molfiles` that have the same `InChI` and coupling type but different labeling schema as magnetically equivalent.
**Bugfixes**
- Fixed bug that used arbitrary output file format extension to save the results. - Fixed bug not being able to pass two-word options to Open Babel.
0.3.1
~~~~~~~~~~~~~~~~~~
**Improvements**
- Updated "The isoenum Tutorial" documentation. - Restructured tutorial into two sections: "The isoenum Tutorial" and "The isoenum Docker Tutorial". - Added logic to use "FixedH" option to create ``InChI`` for charged molecules.
**Bugfixes**
- Fixed bug that gave an error if existing "ISO" property was present. - Fixed bug generating incorrect coupling for "C" atoms that did not have any "H" attached to it (e.g. "C=O"). - Fixed bug that did not create multiple subsets for "J3HH" couplings.
0.3.0
~~~~~~~~~~~~~~~~~~
**Improvements**
- Added ``ionize`` command and functionality in order to create charged versions of neutral molecules, e.g. zwitterion forms of amino acids (https://en.wikipedia.org/wiki/Zwitterion) - Removed Open Babel system call stdout messages.
0.2.1
~~~~~~~~~~~~~~~~~~
**Improvements**
- Updated CLI isotope specification: ``--specific=<isotope:element:position>``, ``--all=<isotope:element>``, ``--enumerate=<isotope:element:min:max>``. - Updated all documentation examples according to new CLI. - Removed trailing "\n" from ``InChI`` strings.
0.2.0
~~~~~~~~~~~~~~~~~~
**Improvements**
- Added new command-line interface command ``nmr`` and module in order to generate ``InChI`` associated with observed coupling combination for a given NMR experiment type. - Added "1D 1H" and "1D 13C HSQC" NMR experiments. - Added new output formats "json" and "csv". - Updated API documentation.