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MORTAR v1.2.0.0 #119
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MORTAR v1.2.0.0 #119
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…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;
Smiles import minor adaptions
# 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;
…used for Chemaxon cxSMILES;
… 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
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;
… array of available fragmenters;
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;
Issue 84 column swap
… 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;
Issue 100 scroll bar
Removing "if defined JAVA_HOME" from the batch files
MORTAR v1.2-beta.2 preparations
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Closes #26