Release History¶
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 bothInChI
andSMILES
. - 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 generateInChI
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.
0.1.3 (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 toMolfiles
andInChI
. - 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.