Marvin 6.1.2 released
New features and improvements
- MarvinSketch Dialog
- 'Zoom to scaffold' checkbox option has been added to the "Preferences>Save/Load" tab. Documentation
- Structure Checker
- External structure checker configuration file URL can be set via Java System Property.
Bugfixes
- Editing
- Electron-flow arrow could not be drawn from the A-B bond to the incipient A-C bond of an A-B-C structure. Forum
- Import/Export
- MolInputStream and MolImporter could have different format options.
- MolImporter did not close its inputstream when an exception was thrown in the constructor.
- MOL, SDF, RXN, RDF
- Molecule type property was allowed in SDF, CSSDF export.
- The coordinates of the sequence residue imported from SCSR MOL files were wrong if the residue had three attachment point.
- CDX/CDXML
- Color and text format of atom label is exported to CDX and imported from CDX and CDXML. Forum
- Graphical brackets were not imported from CDX files.
- Gaussian Z-matrix input format
- Command line, title line, and extra input properties were not exported to Gaussian Z-matrix input format. Forum
- Clean 2D
- Cleaning of position variation bonds could create overlapping bonds.
- Cleaning of bridged systems could result in overlapping atoms. Forum
- Calculations
- Topology Analysis
- Missing method has been added: TopologyAnalyserPlugin.getFsp3(). API Documentation
- logD
- New logD training documentation has been added. Documentation
- Structure Checker
- Fixer options in MarvinSketch are updated with newly defined settings.
- External checkers can be loaded from JAR file in case the JAR file contains a space.
blog comments powered by Disqus