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AlkylStructureFragmenter Implementation #10
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Commits on Apr 20, 2023
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added new algorithm AlkylStructureFragmenter.java; exemplary added fi…
…rst algorithm setting
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added new algorithm AlkylStructureFragmenter.java; exemplary added fi…
…rst algorithm setting
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Merge branch 'dev-Max-alkylfragmentation' of github.com:FelixBaensch/…
…MORTAR into dev-Max-alkylfragmentation
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Commits on May 26, 2023
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WIP! overhauled ring and ring system detection; working on removal of…
… duplicate rings;
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WIP! overhauled ring and ring system detection; working on removal of…
… duplicate rings;
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Merge branch 'dev-Max-alkylfragmentation' of https://github.com/Felix…
…Baensch/MORTAR into dev-Max-alkylfragmentation
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Commits on Jul 5, 2023
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Merge branch 'master' into dev-Max-alkylfragmentation
* master: (23 commits) Fix, calculateInitialHashMapCapacity() now accepts 0 as number of elements for fragmentations that generate no fragments; Preparations for v1.1.1.0 release and corrected some JavaDoc warnings; changed some variable names; added try catch block added comment changed EventHandler; correct casting Adjusted context menu label listener according to review comments; Removed commented out code; Adjustments according to review comments; Renamed ListUtil to CollectionUtil to hopefully resolve merge conflicts; Fixed a bug in OverviewView; Histogram and overview settings are now persisted within the same session and between sessions, calls to them are now managed through view tools manager; Carried on harmonising view tools, started working on overview view controller, added central parseSMILES method in ChemUtil; Corrected package path for fragmenter classes in tutorial; WIP, restructuring histogram view controller; Went on with reworking histogram tool, wip; Bugfix: if a fragmenter cannot be reloaded, the respective array position is not left empty anymore; Renamed TabNames enum constants; ad-hoc work on HistogramViewController; added some notes in HistogramViewController; WIP, does not compile! Refactoring and making sure the setting properties are used and updated correctly; WIP, does not compile! Started adjusting the overview view; WIP, does not compile! A few minor changes to variable names and documentation; ...
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Commits on Jul 6, 2023
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fixed ring_bond_ring extraction bug; fragmentation now done inside ar…
…ray not HashMap;
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Commits on Jul 31, 2023
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added test classes for ASF and CPSF; added test structures as mol fil…
…es; fixed CPSF H-saturation bug; cleaned code;
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Commits on Oct 10, 2023
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Merge branch 'master' into dev-Max-alkylfragmentation
* master: Added SonarCloud badges to readme; Removed unnecessary TODO block Added custom rule to spotless configuration to throw an error when wildcard imports are detected; Added spotless Gradle plugin for automatic code fomatting Added yml file for Gradle build in GitHub actions at push to master and pull request Added badges to readme
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Commits on Jan 19, 2024
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reworked data stream architecture for atom- and bondarray in all meth…
…ods (former implicit, now explicit usage);
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Commits on Apr 19, 2024
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Merge branch 'production' into dev-Max-alkylfragmentation
* production: (143 commits) Satisfy the strict spotless and add a comment; Fix issue 72; First attempt to fix issue 72 but unsure whether everything is correct now, sometimes there seems to be one parent missing; Added note about new drag and drop feature to tutorial; MORTAR v1.2-beta Add missing dot to satisfy the Javadoc generator Add extension filter and supress multi file drop Check for file extension on export; Clean imports in MainViewController; Add drag'n'drop feature Preparations for v1.2, adjusted version numbers, updated gradle wrapper, fixed sorting of items tab again, re-introduced the always necessary preprocessing in the Ertl fragmenter, small fix in LogUtil, updated tutorial; Marked keepLastFragmentSetting for pipelines as deprecated and removed it from GUI; also removed it from tutorial text but not from the figures; New row added in pipeline settings view is now pre-set to selected fragmenter; Initial tutorial updates for v1.2, incomplete, but clarifies in more detail that and why MOL file bond orders higher than 4 are not parseable; started working on issue 59; adjusted widths of combo boxes and text fields in histogram view; Made + and - symbols on pipeline settings view bold; Added note about character replacement to tooltip; Renamed Fragment button in pipeline settings view Run and adjusted button layout of the view in general; Adjusted pref and max widths of text fields and combo boxes in settings view; ... # Conflicts: # src/main/java/de/unijena/cheminf/mortar/model/fragmentation/FragmentationService.java # src/main/resources/de/unijena/cheminf/mortar/message/Message_en_GB.properties
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Commits on Apr 22, 2024
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applied IMoleculeFragmenter changes to AlkylStructureFragmenter and C…
…onjugatedPiSystemFragmenter classes; WIP: test coverage, not clear why Build fails;
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Commits on Apr 24, 2024
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solved FileNotFoundException in AlkylStructureFragmenterTest; impleme…
…nted default fragmentation test for AlkylStructureFragmenter;
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Commits on Apr 26, 2024
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WIP! changed test resource getter; changing comparison of resulting a…
…nd expected fragments;
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