Chemistry
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Avogadro Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture.
1,681 weekly downloads -
Jmol Jmol is a Java molecular viewer for three-dimensional chemical structures. Features include reading a variety of file types and output from quantum chemistry programs, and animation of multi-frame files and computed normal modes from quantum programs.
1,983 weekly downloads -
Open Babel Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, biochemistry, or related areas
723 weekly downloads -
The Chemistry Development Kit The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java.
256 weekly downloads -
APBS APBS is a software package for the numerical solution of the Poisson-Boltzmann equation, a popular continuum model for describing electrostatic interactions between molecular solutes over a wide range of length scales. <http://apbs.sf.net/>.
187 weekly downloads -
Gabedit Gabedit is a Graphical User Interface for Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PC Gamess and Q-Chem computational chemistry packages.
153 weekly downloads -
ASCEND modelling environment ASCEND is a modelling environment and solver for large or small systems of non-linear equations, for use in engineering, thermodynamics, chemistry, physics, mathematics and biology. Solvers for both steady and dynamic (NLA & DAE) problems, are provid
96 weekly downloads -
DWSIM - Open Source Process Simulator DWSIM is an open source, CAPE-OPEN compliant chemical process simulator for Windows, Linux and Mac OS X. Written in Visual Basic .NET, DWSIM features a comprehensive set of unit operations, advanced thermodynamic models, support for reacting systems, petroleum characterization tools and a fully-featured graphical interface.
376 weekly downloads -
NumericalChameleon The NC is a free, open source, platform-independent software to convert units. It converts numbers with a precision of up to 1000 significant figures. It supports more than 3200 units in 82 categories, and it has been localized in 7 languages.
126 weekly downloads -
Bioclipse An open source workbench for chemo- and bioinformatics built on the Eclipse Rich Client Platform (RCP).
86 weekly downloads -
XDrawChem XDrawChem is a drawing application designed for drawing and analyzing chemical structures and reactions.
188 weekly downloads -
Cantera Cantera is a suite of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and/or transport processes. It can be used from MATLAB, Python, C++, or Fortran.
82 weekly downloads -
Toxic Hazard Estimation A GUI application which estimates toxic hazard of chemical compounds. The latest version includes the following toxicity prediction modules: -Cramer rules (oral toxicity) -Toxicity mode of action via Verhaar scheme -Skin irritation prediction -Eye irritation prediction -Benigni / Bossa rulebase for mutagenicity and carcinogenicity prediction -START biodegradation and persistence prediction -Structure Alerts for identification of Michael Acceptors -Structure Alerts for skin sensitisation -Kroes TTC Decision tree -SMARTCyp - Cytochrome P450-Mediated Drug Metabolism and metabolites prediction -Structure Alerts for the in vivo micronucleus assay in rodents (ISSMIC) -Structural Alerts for Functional Group Identification (ISSFUNC) Toxtree provides a plugin framework to incorporate different approaches to the estimation. Platform independent (written in Java), with the use of The Chemistry Development Kit.
158 weekly downloads -
RasTop RasTop is a molecular graphics program intended for the visualisation of proteins, nucleic acids and small molecules based on the popular Rasmol software. The program is aimed at the rapid visualization and analysis of molecules.
126 weekly downloads -
GSim - tool for NMR spectroscopy GSim - free software tool for visualisation and processing of experimental and simulated nuclear magnetic resonance (NMR) spectra.
32 weekly downloads -
GaussSum GaussSum parses the output of ADF, GAMESS, GAMESS-UK, and Gaussian to extract useful information: progress of geometry optimisation, UV/IR/Raman spectra, MO contributions and more.
48 weekly downloads -
IFEFFIT: Interactive XAFS Analysis IFEFFIT is a library and set of interactive programs for the analysis of x-rayabsorption fine-structure (XAFS) data. IFEFFIT combines state-of-the-artanalysis algorithms with graphical display of XAFS data, and general datamanipulation. It can be
162 weekly downloads -
OpenChrom OpenChrom is a tool for gas chromatography and mass spectrometry. The focus is to handle data files from different GC/MS systems and vendors. Its functionality and algorithms can be extended using a flexible plugin approach, based on Eclipse RCP.
154 weekly downloads -
LAMMPS LAMMPS is a classical molecular dynamics simulator designed for parallel machines. It can model atomic, polymeric, biological, metallic, or mesoscale systems using a variety of force fields and boundary conditions and is easy to modify or extend.
32 weekly downloads -
freesteam Open source steam property routines in C. Implements the IAPWS-IF97 steam tables from the International Association for the Properties of Water and Steam. Includes two-way property solvers and test suite. Can be used from C/C++, Fortran Python and AS
139 weekly downloads -
SASHIMI The Sashimi project hosts the Trans-Proteomic Pipeline (TPP), a mature suite of tools for mass-spec (MS, MS/MS) based proteomics: statistical validation, quantitation, visualization, and converters from raw MS data to our open mzXML format.
129 weekly downloads -
Bika Open Source LIS/LIMS Bika combines web content management and workflow processing for a one-stop web-based LIMS (Laboratory Information Management System) · Built in Plone · Professionally supported · Making waves · bi:ka (Zulu): tell it as it is
63 weekly downloads -
General Chemistry Lab Simulator GenChemLab is an OpenGL-based application intended to simulate several common general chemistry laboratory exercises.
58 weekly downloads -
Protein Data Bank (PDB) File Editor User friendly PDB (Protein Data Bank) file editor with graphic user interface for protein crystallographers to expedite selective parallel edit / data extraction / analysis of their PDB files
42 weekly downloads -
QPeriodicTable A periodic table written in qt4. Inspired by the great kde app Kalzium.
55 weekly downloads
