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Matlab Chemistry scripts

PHP Stats

... the fields of medicine, computer science, economics, psychology, chemistry, physics and many more. Statistics allow people to better understand why things change and how certain factors affect these changes. Overall statistical analysis is necessary to understand any type of number data. The goal of PHP Stats is to become a ...
PHP
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IT Library

... Such a kernel makes IT library similar to Matlab . Features: - templated vector and matrix classes - sparse vector and matrix classes - elementary functions on vectors and matrices - matrix decompositions such as eigenvalue, Cholesky, LU, Schur, SVD, and QR - solving linear system ...
C/C++
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Open Babel

... convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.That means that ... - A complete programmer's toolkit to allow easy chemistry software development ...
C/C++
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Fityk

Fityk is a program for nonlinear fitting of analytical functions (especially peak-shaped) to data (usually experimental data). There are also people using it to remove the baseline from data, or to display data only. It is reportedly used in crystallography, chromatography, photoluminescence and photoelectron spectroscopy, infrared and Raman spectroscopy, to name ...
C/C++
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The Python Macromolecular Library

The Python Macromolecular Library (mmLib) is a software toolkit and library of routines for the analysis and manipulation of macromolecular structural models, implemented in the Python programming language. It is accessed via a layered, object-oriented application programming interface, and provides a range of useful software components for parsing mmCIF, and PDB ...
Python
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Python Laboratory Operations Toolkit

This package is a loosely defined collection of tools for application of Python in a laboratory environment. It consists of pure python protocol drivers for various useful devices, including: National Instrument DSTP protocol to interface Python to LabVIEW VXI-11 protocol, to allow python to talk to a host of GPIB-like instruments ...
Python
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FreeMat

... It is similar to commercial systems such as MATLAB from Mathworks, and IDL from Research Systems, but is Open Source.You can perform powerful Perl-style regular expression manipulations  using the regexp command, and its variants. Plotting functions uses an explicit double-buffering technique which eliminates flicker during plot updates.It has functions for reading ...
C/C++
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