Macs in Chemistry

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Xplor-NIH for molecular structure determination from NMR

 

A discussion on the new developments of Xplor-NIH DOI. Xplor-NIH is a popular software package for biomolecular structure determination from nuclear magnetic resonance (NMR) and other data sources.

Most of Xplor-NIH's code is now being developed directly in the Python language, and thus is directly accessible for modification by the end-user without recompilation, while code paths which require high performance, such as those executed at every timestep of molecular dynamics, are coded in C++. The Python interface to Xplor-NIH provides an extensible toolbox for developing further functionality. Precompiled packages for most popular Unix and Unix-like operating systems (such as Linux and Mac OS X), as well as documentation and support are available directly from http://nmr.cit.nih.gov/xplor-nih/.


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