Merge pull request #159 from iomega/workflow_k_fold_validation

Remove library files creator from init to prevent dependency on rdkit

CHANGELOG.md

@@ -7,6 +7,10 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ## [Unreleased]
 
+## [0.5.1]
+### Changed
+- Remove rdkit dependency for running MS2Query 
+
 ## [0.5.0]
 ### Added
 - Training models is now fully automatic (no need for notebooks)
@@ -124,7 +128,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - First test workflow and basic batches.
 - Licence.
 
-[Unreleased]: https://github.com/iomega/ms2query/compare/0.5.0...HEAD
+[Unreleased]: https://github.com/iomega/ms2query/compare/0.5.1...HEAD
+[0.4.3]: https://github.com/iomega/ms2query/compare/0.4.3...0.5.1
 [0.4.3]: https://github.com/iomega/ms2query/compare/0.4.3...0.5.0
 [0.4.3]: https://github.com/iomega/ms2query/compare/0.4.1...0.4.3
 [0.4.1]: https://github.com/iomega/ms2query/compare/0.4.0...0.4.1

ms2query/__init__.py

@@ -1,6 +1,5 @@
 import logging
 from .__version__ import __version__
-from ms2query.create_new_library.library_files_creator import LibraryFilesCreator
 from .ms2library import MS2Library
 from .results_table import ResultsTable
 
@@ -10,7 +9,6 @@
 __author__ = "Netherlands eScience Center"
 __all__ = [
     "__version__",
-    "LibraryFilesCreator",
     "MS2Library",
     "ResultsTable",
 ]

ms2query/__version__.py

@@ -1 +1 @@
-__version__ = '0.5.0'
+__version__ = '0.5.1'