ISD version 1.1 is now ready for download.

Version 1.1 comes with several new features and improvements.

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Structure determination by NMR is often viewed as less objective than X–ray crystallography. The major reason for this is the lack of an accepted measure of the quality of an NMR structure, and the use of empirical rules for deriving geometrical constraints from the experimental data.

Inferential structure determination (ISD) can help to alleviate this problem. ISD is a reformulation of structure calculation in terms of Bayesian inference and provides:

• The uncertainty ("error bar") of the 3D coordinates of an NMR structure
• Estimates of all unknown parameters, such as theory parameters
• Built-in validation of the data
  
• High precision structures through an optimal use of the available information, without overfitting the experimental data
  

ISD has no free parameter and is thus unique in its capability to perform an objective structure calculation.