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Windows, Linux and OSX Fortran 95, Cython and Python It has functions for drillhole calculations, block modeling, wireframing and geostatistics with modified gslib code linked into python gstlearn [6] Geostatistics and Machine Learning Toolbox MINES Paris - PSL: BSD/GPL: Windows, Linux and OSX C++ (BSD), Python (BSD) and R (GPL)
Coot displays electron density maps and atomic models and allows model manipulations such as idealization, real space refinement, manual rotation/translation, rigid-body fitting, ligand search, solvation, mutations, rotamers, and Ramachandran idealization.
Windows, Linux, OS X; SVL programming language Build, edit and visualise small molecules, macromolecules, protein-ligand complexes, crystal lattices, molecular and property surfaces. Platform for extensive collection of molecular modelling / drug discovery applications.
graph-tool is a Python module for manipulation and statistical analysis of graphs (AKA networks). The core data structures and algorithms of graph-tool are implemented in C++ , making extensive use of metaprogramming , based heavily on the Boost Graph Library . [ 1 ]
X-ray diffraction computed tomography is an experimental technique that combines X-ray diffraction with the computed tomography data acquisition approach. X-ray diffraction (XRD) computed tomography (CT) was first introduced in 1987 by Harding et al. [1] using a laboratory diffractometer and a monochromatic X-ray pencil beam.
To determine the crystallographic orientation of the grains in the considered sample, the following software packages are in use: Fable [8] and GrainSpotter. [9] Reconstructing the 3D shape of the grains is nontrivial and three approaches are available to do so, respectively based on simple back-projection, forward projection, algebraic ...
UMC is programmed as a mass spectrometry tool to assist interpreting measurement results, mainly derived from molecular or quasi-molecular ions. It can be used for the calculation of: Mass deviation (mmu or ppm) of measured mass from given empirical formula; Mass differences of two empirical formulas
gnuplot can read data in multiple formats, including ability to read data on the fly generated by other programs , create multiple plots on one image, do 2D, 3D, contour plots, parametric equations, supports various linear and non-linear coordinate systems, projections, geographic and time data reading and presentation, box plots of various ...