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Computational 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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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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GTS Library

... and efficient library to scientists dealing with 3D computational surface meshes. Main features: - Simple object-oriented structure giving easy access to topological properties. - 2D dynamic Delaunay and constrained Delaunay triangulations. - Robust geometric predicates (orientation, in circle) using fast adaptive floating point arithmetic - Robust set ...
C/C++
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MayaVi

... scripted from the Python interpreter.  - Visualize computational grids. - Visualize scalar, vector and tensor data. - Quite a few data filters are also provided. - Supports volume visualization of data via texture and ray cast mappers. - Support for any VTK dataset using the ...
Python
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Natural Language Toolkit

... sets and tutorials supporting research and teaching in computational linguistics and natural language processing. NLTK is ideally suited to students who are learning NLP (natural language processing) or conducting research in NLP or closely related areas, including empirical linguistics, cognitive science, artificial intelligence, information retrieval, and machine learning.NLTK has been ...
Python
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Computational Chemistry scripts download notice

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