Isoenum

Latest version: v0.4.1

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0.4.1

~~~~~~~~~~~~~~~~~~

**Improvements**

- Added custom exceptions module.

0.4.0

~~~~~~~~~~~~~~~~~~

**Improvements**

- 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.

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