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Modgraph Consultants

Chemistry, Cheminformatics and Molecular Modeling Software Solutions

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NMRPredict Version 4.8 Released

New features in version 4 include:

  • The addition of a “best” selection for proton NMR prediction. This is a hugely important feature which should improve prediction accuracy by up to 40%
  • A new method of choosing the “best” carbon prediction which significantly improves the accuracy of the carbon “best”
  • A new version of Dr Abraham’s CHARGE program, with many functional groups reviewed and improved
  • A new version of GMMX which gives faster and more reliable conformations
  • An automatic cleaning of the query molecule prior to prediction. This resolves many problems where predictions were not possible because of incorrectly drawn molecules
  • DOI reference in the C13 and X-nuclei databases. This means that, when examining internal database records, at the push of a button you can go, via the Internet, directly to the underlying literature reference from where the record was abstracted
  • The possibility to send an email to Dr Robien reporting a suspect prediction with NMRPredict. It is also possible to mark a record as suspect and not to use it for future predictions
  • The ability to change nucleus (for example from carbon 13 to nitrogen) from within NMRPredict
  • The ability to set different references. For example you can choose NH3 or CH3NO2 as the reference for nitrogen. You can even set your own internal references

For more details please contact Jeff Seymour at jeff@modgraph.co.uk.