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Closes #26

SamuelBehr and others added 30 commits January 5, 2023 12:47
…xpected results, but further testing should be done
…etected, the file name extended with the index of the line containing the SMILES code in the file (formerly extended with the count of so far parsed SMILES) is assigned as name to the structure; the ParsableLinesCount and InvalidLinesCount are now only logged if "invalid" lines were encountered;
# Conflicts:
#	src/main/java/de/unijena/cheminf/mortar/model/io/Importer.java
#	src/test/java/de/unijena/cheminf/mortar/model/io/ImporterTest.java
…or SMILES file separators; increased maximum nr of lines of SMILES files to check to 10; reworking of SMILES file import code, WIP; identified bug at parsing molecule from String containing SMILES, tests are failing;
… first white space character, even if the input string goes on after that, this creates the problems;
… the separators removed, clean-up, and documentation;
…word can be interpreted as an empty SMILES code followed by the name of the structure
…th the other import methods, primarily SDF import;
…vements

Smiles importer test for improvements
FelixBaensch and others added 26 commits April 22, 2024 11:54
Update copyright year to 2024 in about view
…nd also always when a new fragmentation step is added; some renaming and additional documentation; added a note about pipeline fragmenter settings to the tutorial;
… tab; adjusted their sizes a bit; abbreviated labels of molecule frequency and molecule percentage columns and added tooltips with the full names to them;
Fix for issue 88 that fragmenter settings in pipeline reflect back to fragmentation settings in main view
…; added text wrap and min width to parent name column; abbreviated header label of parent name column, full name is in the tooltip; adjusted magic number for structure column in molecules tab a little bit to get rid of scroll bars in default window size;
* issue-55-recent-directory:
  Added log message;
… tab had a much larger gap in the table view at the bottom because of it;
Added paragraph about X11 forwarding to the tutorial
…gestions; tinkered with the min size and resize magic numbers to make more room for the parent name column label; adjusted also the PDF export to reflect the changes in the fragments tab;
… bar in items tab; image structure height is now set in all createTableViewPage() methods;
… that MORTAR does not run on machines where the env variable is not defined; general tidy-up of start script generation;
Removing "if defined JAVA_HOME" from the batch files
@JonasSchaub JonasSchaub added the enhancement New feature or request label May 24, 2024
@JonasSchaub JonasSchaub self-assigned this May 24, 2024
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sonarqubecloud bot commented May 24, 2024

Quality Gate Passed Quality Gate passed

Issues
0 New issues
89 Accepted issues

Measures
0 Security Hotspots
No data about Coverage
1.5% Duplication on New Code

See analysis details on SonarCloud

@JonasSchaub JonasSchaub merged commit be20359 into main May 24, 2024
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MORTAR v1.2 release to do
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