Appendix D: What’s New

 

Mercury 3.0:

•

A new tool for assessing the risk of polymorphism is available as part of the CSD Solid Form module (previously known as the Materials module of Mercury). It enables knowledge-based polymorphism assessment based on a statistical analysis of hydrogen bonding patterns. Probabilities for hydrogen bond pairings to form in the target system are calculated from a statistical model built from relevant structures in the CSD. The model encapsulates information regarding the environment of the functional groups, which ensures the prediction is specific to the target molecule. Combining probabilities of hydrogen bond formation with a statistical model that captures information regarding how often a functional group participates allows the generation of chemically sensible alternative structures. The view of the solid state landscape of an active ingredient afforded through the combination of propensity and participation addresses questions such as how likely polymorphism is and whether there is the possibility of a more stable form (see Calculating Hydrogen Bond Propensities). Note: The above functionality is only available to registered CSD System users. Please see the Release and Installation Notes for details on registering Mercury for access to the full features

•	It is possible to display symmetry generated molecules at specified positions within the visualiser (see Displaying Symmetry Related Molecules).

•	A new lasso selection mode is available for making selections of multiple atoms within a structure (see Selecting and Deselecting Atoms and Molecules).

•	Contatcs can be coloured according to whether they are short, mid, or long range interactions (see Setting Display Properties of Contacts).

 

Please see the MercuryChanges.txt file located in <install dir>/Mercury 3.0/docs for full details of changes in Mercury 3.0.