Release History

0.4.1 (2019-08-12)

Improvements

  • Added custom exceptions module.

0.4.0 (2019-07-30)

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 (2018-08-27)

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 (2018-08-22)

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 (2018-08-20)

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 (2018-08-15)

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.

0.1.5 (2018-04-26)

Bugfixes

  • Fixed incorrect rendering on PyPI project page.

0.1.4 (2018-04-25)

Improvements

0.1.3 (2018-04-20)

Improvements

  • Added “Dockerfile” to create docker container with isoenum software and all required dependencies ready-to-use.
  • Changes to cli options: replaced “-f” and “–full” with “-c” and “–complete” to specify labeling schema. Used “-f” for “–format” option.

0.1.2 (2018-04-19)

Improvements

  • Added ability to save conversion results into file via “–output” cli option and in different formats (“inchi”, “mol”, and “sdf”) via “–format” cli option.

0.1.1 (2018-04-17)

Improvements

  • Added ability to process SDfiles in addition to Molfiles and InChI.
  • Added basic unit tests for command-line interface.

Bugfixes

  • Fixed bug of not including package data configuration files into source distribution.

0.1.0 (2018-04-16)

  • Initial public release.