121 projects tagged "Chemistry"

No download No website Updated 12 Dec 2010 Indigo

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Pop 21.68
Vit 40.22

Indigo is a universal organic chemistry toolkit. It contains tools for end users, as well as a documented API for developers. It is based on a cheminformatics library that incorporates a number of unique algorithms developed by GGA Software Services, as well as some standard algorithms well known in the cheminformatics world. The API allows developers to integrate Indigo into their C/Java/C#/Python projects. Two Indigo-based Java GUI applications are provided: Legio (combinatorial chemistry) and chemdiff (visual comparison of two SDF or SMILES files). Three Indigo-based command line utilities written in plain C are provided: indigo-depict (molecule and reaction rendering utility), indigo-cano (canonical SMILES generator), and indigo-deco (R-Group deconvolution utility).

No download No website Updated 23 Dec 2009 libcfp

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Pop 19.29
Vit 40.21

libcfp analyzes and parses the syntax of a user-supplied chemical formula in ASCII notation. It does not know anything about the semantics of real world physical element characteristics. But it requires no external library dependencies and uses namespace std:: only. Furthermore, it uses UnitTest++ during development to ensure consistent behavior of formula parsing.

No download No website Updated 23 Dec 2009 SLD Calculator

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Pop 24.19
Vit 40.21

SLD Calculator is a GUI to calculate the characteristics of chemical compounds, especially the Neutron and X-Ray scattering length densities that are often required to know in scattering experiments. Furthermore, it offers internationalization support and is capable of switching the language at runtime.

Download Website Updated 24 Jul 2013 ccwatcher

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Pop 46.35
Vit 7.83

ccwatcher monitors the progress of computational chemistry calculations as they run. It has both a GUI and a command line interface to which it parses important output and plots SCF energies. It supports most computational chemistry programs via cclib.

No download Website Updated 22 Mar 2010 Ascalaph

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Pop 21.31
Vit 39.11

Ascalaph is a general purpose 3D graphical molecular modeling suite that performs molecular mechanics and molecular dynamics simulations as well as quantum mechanics calculations.

No download Website Updated 06 May 2011 chemkit

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Pop 21.63
Vit 34.97

Chemkit is a C++ library for molecular modelling, cheminformatics, and molecular visualization.

Download Website Updated 12 Nov 2011 OpenChrom

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Pop 18.44
Vit 30.59

OpenChrom provides mass spectrometric analysis of chromatographic data, in a way similar to ChemStation from Agilent Technologies. It handles data files from different LC/MS, GC/MS systems and vendors, such as (*.D) chromatograms from Agilent Technologies, Finnigan ITS40 (*.ms), NetCDF (*.cdf), MzXML (*.mzxml), and other formats. It is flexible and can be extended by plugins.

Download Website Updated 02 Jan 2014 ePeriodique

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Pop 61.60
Vit 6.48

ePeriodique is a graphical application which displays the periodic table of the elements. It shows basic data for each element, pictures, Bohr models, and lattice structures. It tries to use the EFL way and provide two themes, one for the desktop (default) and one for small displays (small).

Download No website Updated 13 Mar 2014 intrinsic Noise Analyzer

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Pop 94.36
Vit 5.86

iNA is a computational tool for quantitative analysis of fluctuations in biochemical reaction networks. Such fluctuations, also known as intrinsic noise, arise due to the stochastic nature of chemical reactions and cannot be ignored for when some molecules are present only in very low copy numbers as is the case in living cells. The SBML-based software computes statistical measures such as means and standard deviations of concentrations within a given accuracy using the analytical system size expansion. The result of iNA’s analysis can be tested against the computationally much more expensive stochastic simulation algorithm.

No download Website Updated 11 Feb 2014 mctdhtools

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Pop 46.60
Vit 1.62

The mctdhtools project aims to provide a set of routines for easily reading and manipulating the output of the Heidelberg MCTDH code. Its goal is to allow a new user to quickly get started with writing custom analysis programs, and to allow more experienced users to write small, clean, and testable analysis programs, something that seems incompatible with the Fortran-77 code of the Heidelberg MCTDH package.

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openAviToGif

A video to GIF converter.

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libcap-ng

An alternate POSIX capabilities library.