ChemAxon e07e2a364b
14-09-2012 14:17:23
Dear users,
Marvin 5.11.0 beta is available for testing. For a full list of changes, please see below.
Download: https://www.chemaxon.com/download.php?d=/data/download/marvin/5.11.0beta2
Bug reports: if you found a bug in this beta release, please let us know through the regular support channels.
Important New Features:
New Structure Checker GUI is available in the Marvin package. Besides the redesigned GUI, new features are also available:
- Profile management;
- Filters in Report view. Documentation
Improved NMR Prediction: mixed HOSE code/CXN model has been introduced, which results in more accurate NMR shift prediction. C-F and H-F couplings are considered during NMR shift calculation. Diastereotopic protons are also supported in HNMR Prediction.
New NMR Prediction option: Select tautomers. The tautomers of the predicted molecule are accessible via the Options > Select Tautomers... option of the NMR GUI. The spectra of the selected tautomers with defined percent composition can be added to the predicted spectrum.
Images can be imported using chemical structure recognition software via a central server. The URL can be set on the "Preferences" dialog or as an import option.
Molecule and bond properties like SDF fields can be added/edited/deleted in MSketch GUI.
New display options: lone pairs can be displayed as lines and charge can be displayed in a circle. The options can be set from the "Preferences" dialog.
Dipole Moment Calculation is a new calculation in Charge plugin group. The dipole moment information is deduced from the molecular geometry and partial charges.
Multiple name generation tasks can now be run in parallel at full speed to make use of multiple CPUs and cores.
Peptide 3 letter abbreviations are now recognized in documents, for instance ValGlySerAla or Val-Gly-Ser-Ala.