Modgraph Consultants Limited.

This page was last updated on 29 Jun 2009.

NMRPredict For Windows and Linux. The Latest News.NMRPredict


Release Notes. v 4.6.29 Jun 2009
Significant release of NMRPredict with many updated and new features.
Please read the Release Notes
 
Release Notes. v 4.5.1.23-Oct-2008
As of release 4.5.1, the significance of NMRUSDATABASE environmental variable and prediction.m_usdatabasedirw has changed:
Please read the Release Notes. v 4.5.1, 23 Oct 2008
NMRPredict Client v4.04.25 Released.17-Oct-2008
Save/Load peak lists fixed.
NMRPredict v4.04.23 Released for Windows and Linux.16-Oct-2008
User 1H databases are now in a separate directory. X nuclei databases can also be built.
NMRPredict Client v4.04.20 Released for Windows and Linux.1-Oct-2008
On some installation the 13C coupling display (C-P and C-F) was blank. This release solves this problem.
FYI: You can right click on the spectrum to swicth 13C couplings on/off and to switch to the HOSE/NNet display.
NMRPredict Server v4.04.08 Released for Windows.5-Aug-2008
This fixes a timing problem between threads which resulted in 'No proton results to display' message. The are also some minor ammendments to the client.
NMRPredict Server v4.04.07 Released.30 Jul-2008
This release fixes a problem with explicit hydrogen numbering.
NMRPredict Server v4.04.06 Released.23-Jul-2008
Proton User Database Building.
This release allows users to build their own proton databases. When a prediction uses a User Database, this is returned as the 'Best' value
Hydrogen isotopes, deuterium and tritium, are now handled correctly. In the MOL file these must be specified using the mass number field, not by using the D symbol.
13C-19F and 19F-1H couplings are now returned for both Inc and Conf spectra.
MOL files can now be optionally checked before prediction. Some problems can be corrected, in which case, the option is provided to use the corrected MOL file.
These problems include:
  • Stereo bonds drawn in the ring instead of on substituents.
  • Non stereo explicit H atoms.
  • Atom list and Groups.
  • Large range of coordinates.
  • Atoms which GMMX03, the conformer or increment prediction cannot handle.
  • Format errors in the MOL file.
  • No protons or 13C atoms when this is requested.
  • Too many atoms in the structure.
NMRPredict Server v4.04.05 Released. 21-Jul-2008
13C-19F and 19F-1H couplings are now returned. Optionally, 13C spectra can display these couplings.
An additional symbol is now required.
export NMRUSDATABASE=/home/xxx/nmrpredict/bin/resources2
This is so that User Proton databases acn be defined in a writable directory. This will be released in the next verion in the next few days.
NMRPredict Server v4.3.1 Released. 1-May-2008
Improvements to Conformer Set Handling. This allows the use of an external modelling package to produce an SDF file of conformers. Make sure 'Conformer Set' is selected in the 1H Setup Dialog.
 
Did you know?
  • By 'Right Clicking' in the 1H spectrum pane you can select the 'Best' or 'Calc'ulated spectrum.
  • By 'Right Clicking' in the 13C spectrum pane you can select Hose + NNet spectra or just Best.
NMRPredict Server v4.2.6 Released. 28-Apr-2008
Improvements to 13C database update procedures.
NMRPredict Server v4.2.5 Released. 27-Apr-2008
Improved 'self test' when server starts, to detect any installation problems.
NMRPredict Server v4.2.4 Released. 15-Apr-2008
This release now returns an error when prediction is attempted for structures with illegal atoms or bond types.
R groups and atom lists are not allowed, only 'single', 'double', 'triple' and 'up' and 'down' bonds are allowed (bond type 1, 2 or 3, bond stereo 1 or 6). Stereo centres must be specified using 'up' or 'down' bonds, with the pointed end of the bond towards the stereo centre. Details of MOL files here.
NMRPredict v4.2.1 Released. 1-Apr-2008
  • The Inc proton spectrum now has H_C_F couplings.
  • Recognition of diastereoisotopic methylene groups has been improved.
  • A bug in the Inc spectrum which lost some geminal couplings has also been fixed.
  • If you left-click in the 'Overview Grid' on the 'Best', 'Conf' or 'Inc' columns that spectrum is displayed and labelled in the spectrum pane.
  • Right-clicking in the Conf or Inc Grid allows the display of the 'Next Conf' or 'Average'd Spectrum.
NMRPredict v4.1.5 Released. 19-Mar-2008
This version fixes a bug the Saving and Loading Predictions in XML format.
NMRPredict v4.1 Announced. 12-Mar-2008
This version has minor changes from Version 4.0 concerned with the HBest calculation, discussed here. However, as with all 0.1 increases in version numbers it breaks the protocol. All servers and clients have been updated. This includes a new version of the NMRPredictDBA for Windows, the 13C Database Building sub-system. Problems encoutered by some users when the 13C databases were located on remote machines have been fixed.
NMRPredict v4.0 Announced.14-Feb-2008
This version represents the consolidation of the HBest calculation.
NMRPredict Integration.10-Jan-2008
Modgraph offers example code and programming assistance to enable you to integrate NMRPredict into your own application. Thanks to the use of the SOAP protocol and the gSOAP C++ or C Web Services this is very straightforward.
NMRBenefit.3-Dec-2007
If you are considering building your own 13C databases or have already started, then NMRBenefit will be of interest to you. The application allows you to check the effect of adding new assigned structures on the number of shells realised in your prediction. It allows you to minimise the time-consuming effort associated with assignment and to get the maximum benefit. A similar application for Proton databases will be available shortly.

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